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

C26H24N4O5 — CID 157105918

IUPACN-[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
SMILESC=CC(=O)Nc1ccc2c3c(n(Cc4ccc(C(=O)CO)cc4)c2c1)CN1CC3C(=O)N(C)C1=O
InChIInChI=1S/C26H24N4O5/c1-3-23(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/h3-10,19,31H,1,11-14H2,2H3,(H,27,33)
InChIKeySWYNWJUDTVTFKA-UHFFFAOYSA-N
MW472.50 g/mol
LogP2.48
Rot. Bonds6

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-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-6-yl]prop-2-enamide (PubChem CID 157105918) has the molecular formula C26H24N4O5 and a molecular weight of 472.50 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-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[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 CID157105918
Molecular FormulaC26H24N4O5
Molecular Weight472.50 g/mol
Exact Mass472.17
IUPAC NameN-[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
SMILESC=CC(=O)Nc1ccc2c3c(n(Cc4ccc(C(=O)CO)cc4)c2c1)CN1CC3C(=O)N(C)C1=O
InChIInChI=1S/C26H24N4O5/c1-3-23(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/h3-10,19,31H,1,11-14H2,2H3,(H,27,33)
InChIKeySWYNWJUDTVTFKA-UHFFFAOYSA-N
XLogP2.48
TPSA111.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
N-[14-methyl-9-[[4-[2-(oxan-2-yloxy)acetyl]phenyl]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 157251510
4-[[14-methyl-13,15-dioxo-5-[(prop-2-enoylamino)methyl]-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]benzoic acid
CID 118884623
tert-butyl 4-[(6-methoxy-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]benzoate
CID 118884637
4-[(5-ethoxy-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]benzamide
CID 130264306
4-[(14-methyl-13,15-dioxo-5-propoxy-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]benzoic acid
CID 130238383
2-formyl-N,N-dimethyl-9-[(4-methylphenyl)methyl]-7-(prop-2-enoylamino)-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide
CID 166835301
4-[[14-methyl-13,15-dioxo-5-[2-(prop-2-enoylamino)ethoxy]-16-thia-9,12,14-triazatetracyclo[10.4.1.02,10.03,8]heptadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N-(oxan-2-yloxy)benzamide
CID 145012289
1-[4-[(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]-2-hydroxyethanone
CID 157324410
9-[[4-[(hydroxyamino)methyl]phenyl]methyl]-14-methyl-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-15-one
CID 137397947
1-[4-[(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]-2-hydroxyethanone
CID 157324412
10-[[4-(2-hydroxyacetyl)phenyl]methyl]-4-methyl-14-(2-morpholin-4-ylethoxy)-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene-3,5-dione;4-methyl-15-(2-morpholin-4-ylethoxy)-11-[(4-propanoylphenyl)methyl]-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene-3,6-dione
CID 161241144

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-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-6-yl]prop-2-enamide (CID 157105918) 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-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-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-6-yl]prop-2-enamide is 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-6-yl]prop-2-enamide?
The InChIKey is SWYNWJUDTVTFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5/c1-3-23(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/h3-10,19,31H,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-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-6-yl]prop-2-enamide has a molecular weight of 472.50 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-6-yl]prop-2-enamide is sourced from PubChem (CID 157105918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).