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

C26H24N4O5 — CID 118884623

IUPAC4-[[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
SMILESC=CC(=O)NCc1ccc2c(c1)c1c(n2Cc2ccc(C(=O)O)cc2)CN2CC1C(=O)N(C)C2=O
InChIInChI=1S/C26H24N4O5/c1-3-22(31)27-11-16-6-9-20-18(10-16)23-19-13-29(26(35)28(2)24(19)32)14-21(23)30(20)12-15-4-7-17(8-5-15)25(33)34/h3-10,19H,1,11-14H2,2H3,(H,27,31)(H,33,34)
InChIKeyKQMSZSHNOIQGIG-UHFFFAOYSA-N
MW472.50 g/mol
LogP2.68
Rot. Bonds6

About 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

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 (PubChem CID 118884623) has the molecular formula C26H24N4O5 and a molecular weight of 472.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID118884623
Molecular FormulaC26H24N4O5
Molecular Weight472.50 g/mol
Exact Mass472.17
IUPAC Name4-[[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
SMILESC=CC(=O)NCc1ccc2c(c1)c1c(n2Cc2ccc(C(=O)O)cc2)CN2CC1C(=O)N(C)C2=O
InChIInChI=1S/C26H24N4O5/c1-3-22(31)27-11-16-6-9-20-18(10-16)23-19-13-29(26(35)28(2)24(19)32)14-21(23)30(20)12-15-4-7-17(8-5-15)25(33)34/h3-10,19H,1,11-14H2,2H3,(H,27,31)(H,33,34)
InChIKeyKQMSZSHNOIQGIG-UHFFFAOYSA-N
XLogP2.68
TPSA111.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)NCc1ccc2c(c1)c1c(n2Cc2ccc(C(=O)O)cc2)CN2CC1C(=O)N(C)C2=O.
What is the InChIKey of 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?
The InChIKey is KQMSZSHNOIQGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5/c1-3-22(31)27-11-16-6-9-20-18(10-16)23-19-13-29(26(35)28(2)24(19)32)14-21(23)30(20)12-15-4-7-17(8-5-15)25(33)34/h3-10,19H,1,11-14H2,2H3,(H,27,31)(H,33,34).
What are the key properties of 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?
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 has a molecular weight of 472.50 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118884623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).