N-[[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl]methyl]prop-2-enamide;N-[2-[[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl]oxy]ethyl]prop-2-enamide;N-[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl]prop-2-enamide;N-[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl]prop-2-enamide

C107H102N16O21 — CID 157105916

About N-[[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl]methyl]prop-2-enamide;N-[2-[[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl]oxy]ethyl]prop-2-enamide;N-[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl]prop-2-enamide;N-[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl]prop-2-enamide

N-[[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl]methyl]prop-2-enamide;N-[2-[[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl]oxy]ethyl]prop-2-enamide;N-[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl]prop-2-enamide;N-[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl]prop-2-enamide (PubChem CID 157105916) has the molecular formula C107H102N16O21 and a molecular weight of 1948.08 g/mol. Its IUPAC name is N-[[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl]methyl]prop-2-enamide;N-[2-[[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl]oxy]ethyl]prop-2-enamide;N-[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl]prop-2-enamide;N-[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl]methyl]prop-2-enamide;N-[2-[[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl]oxy]ethyl]prop-2-enamide;N-[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl]prop-2-enamide;N-[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl]prop-2-enamide
• PubChem CID: 157105916
• Molecular Formula: C107H102N16O21
• Molecular Weight: 1948.08 g/mol
• Exact Mass: 1946.74
• IUPAC Name: N-[[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl]methyl]prop-2-enamide;N-[2-[[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl]oxy]ethyl]prop-2-enamide;N-[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl]prop-2-enamide;N-[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl]prop-2-enamide
• SMILES: C=CC(=O)NCCOc1ccc2c(c1)c1c(n2Cc2ccc(C(=O)CO)cc2)CN2CC1C(=O)N(C)C2=O.C=CC(=O)NCc1ccc2c(c1)c1c(n2Cc2ccc(C(=O)CO)cc2)CN2CC1C(=O)N(C)C2=O.C=CC(=O)Nc1ccc2c(c1)c1c(n2Cc2ccc(C(=O)CO)cc2)CN2CC1C(=O)N(C)C2=O.C=CC(=O)Nc1ccc2c3c(n(Cc4ccc(C(=O)CO)cc4)c2c1)CN1CC3C(=O)N(C)C1=O
• InChI: InChI=1S/C28H28N4O6.C27H26N4O5.2C26H24N4O5/c1-3-25(35)29-10-11-38-19-8-9-22-20(12-19)26-21-14-31(28(37)30(2)27(21)36)15-23(26)32(22)13-17-4-6-18(7-5-17)24(34)16-33;1-3-24(34)28-11-17-6-9-21-19(10-17)25-20-13-30(27(36)29(2)26(20)35)14-22(25)31(21)12-16-4-7-18(8-5-16)23(33)15-32;1-3-23(33)27-17-8-9-20-18(10-17)24-19-12-29(26(35)28(2)25(19)34)13-21(24)30(20)11-15-4-6-16(7-5-15)22(32)14-31;1-3-23(33)27-17-8-9-18-20(10-17)30(11-15-4-6-16(7-5-15)22(32)14-31)21-13-29-12-19(24(18)21)25(34)28(2)26(29)35/h3-9,12,21,33H,1,10-11,13-16H2,2H3,(H,29,35);3-10,20,32H,1,11-15H2,2H3,(H,28,34);2*3-10,19,31H,1,11-14H2,2H3,(H,27,33)
• InChIKey: AGHKMDQEFVFWMG-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 457.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 28
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1948.08
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl]methyl]prop-2-enamide;N-[2-[[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl]oxy]ethyl]prop-2-enamide;N-[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl]prop-2-enamide;N-[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl]prop-2-enamide?

The IUPAC name of N-[[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl]methyl]prop-2-enamide;N-[2-[[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl]oxy]ethyl]prop-2-enamide;N-[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl]prop-2-enamide;N-[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl]prop-2-enamide (CID 157105916) is N-[[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl]methyl]prop-2-enamide;N-[2-[[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl]oxy]ethyl]prop-2-enamide;N-[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl]prop-2-enamide;N-[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl]prop-2-enamide.

What is the SMILES notation for N-[[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl]methyl]prop-2-enamide;N-[2-[[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl]oxy]ethyl]prop-2-enamide;N-[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl]prop-2-enamide;N-[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl]prop-2-enamide?

The canonical SMILES for N-[[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl]methyl]prop-2-enamide;N-[2-[[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl]oxy]ethyl]prop-2-enamide;N-[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl]prop-2-enamide;N-[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl]prop-2-enamide is C=CC(=O)NCCOc1ccc2c(c1)c1c(n2Cc2ccc(C(=O)CO)cc2)CN2CC1C(=O)N(C)C2=O.C=CC(=O)NCc1ccc2c(c1)c1c(n2Cc2ccc(C(=O)CO)cc2)CN2CC1C(=O)N(C)C2=O.C=CC(=O)Nc1ccc2c(c1)c1c(n2Cc2ccc(C(=O)CO)cc2)CN2CC1C(=O)N(C)C2=O.C=CC(=O)Nc1ccc2c3c(n(Cc4ccc(C(=O)CO)cc4)c2c1)CN1CC3C(=O)N(C)C1=O.

What is the InChIKey of N-[[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl]methyl]prop-2-enamide;N-[2-[[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl]oxy]ethyl]prop-2-enamide;N-[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl]prop-2-enamide;N-[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl]prop-2-enamide?

The InChIKey is AGHKMDQEFVFWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O6.C27H26N4O5.2C26H24N4O5/c1-3-25(35)29-10-11-38-19-8-9-22-20(12-19)26-21-14-31(28(37)30(2)27(21)36)15-23(26)32(22)13-17-4-6-18(7-5-17)24(34)16-33;1-3-24(34)28-11-17-6-9-21-19(10-17)25-20-13-30(27(36)29(2)26(20)35)14-22(25)31(21)12-16-4-7-18(8-5-16)23(33)15-32;1-3-23(33)27-17-8-9-20-18(10-17)24-19-12-29(26(35)28(2)25(19)34)13-21(24)30(20)11-15-4-6-16(7-5-15)22(32)14-31;1-3-23(33)27-17-8-9-18-20(10-17)30(11-15-4-6-16(7-5-15)22(32)14-31)21-13-29-12-19(24(18)21)25(34)28(2)26(29)35/h3-9,12,21,33H,1,10-11,13-16H2,2H3,(H,29,35);3-10,20,32H,1,11-15H2,2H3,(H,28,34);2*3-10,19,31H,1,11-14H2,2H3,(H,27,33).

What are the key properties of N-[[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl]methyl]prop-2-enamide;N-[2-[[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl]oxy]ethyl]prop-2-enamide;N-[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl]prop-2-enamide;N-[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl]prop-2-enamide?

N-[[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl]methyl]prop-2-enamide;N-[2-[[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl]oxy]ethyl]prop-2-enamide;N-[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl]prop-2-enamide;N-[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl]prop-2-enamide has a molecular weight of 1948.08 g/mol, XLogP of 9.16, 28 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl]methyl]prop-2-enamide;N-[2-[[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl]oxy]ethyl]prop-2-enamide;N-[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl]prop-2-enamide;N-[9-[[4-(2-hydroxyacetyl)phenyl]methyl]-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl]prop-2-enamide is sourced from PubChem (CID 157105916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).