(3R)-3-(12-benzoyl-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid

C30H30N4O3 — CID 135264094

IUPAC(3R)-3-(12-benzoyl-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
SMILESCCn1nnc2c(C)c([C@H](CC(=O)O)c3ccc4c(c3)C3CCC(C4)N3C(=O)c3ccccc3)ccc21
InChIInChI=1S/C30H30N4O3/c1-3-33-27-14-12-23(18(2)29(27)31-32-33)24(17-28(35)36)21-10-9-20-15-22-11-13-26(25(20)16-21)34(22)30(37)19-7-5-4-6-8-19/h4-10,12,14,16,22,24,26H,3,11,13,15,17H2,1-2H3,(H,35,36)/t22?,24-,26?/m1/s1
InChIKeySOESTGRTNRVYHK-UMGQLZEVSA-N
MW494.60 g/mol
LogP5.27
Rot. Bonds6

About (3R)-3-(12-benzoyl-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid

(3R)-3-(12-benzoyl-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid (PubChem CID 135264094) has the molecular formula C30H30N4O3 and a molecular weight of 494.60 g/mol. Its IUPAC name is (3R)-3-(12-benzoyl-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-(12-benzoyl-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
PubChem CID135264094
Molecular FormulaC30H30N4O3
Molecular Weight494.60 g/mol
Exact Mass494.23
IUPAC Name(3R)-3-(12-benzoyl-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
SMILESCCn1nnc2c(C)c([C@H](CC(=O)O)c3ccc4c(c3)C3CCC(C4)N3C(=O)c3ccccc3)ccc21
InChIInChI=1S/C30H30N4O3/c1-3-33-27-14-12-23(18(2)29(27)31-32-33)24(17-28(35)36)21-10-9-20-15-22-11-13-26(25(20)16-21)34(22)30(37)19-7-5-4-6-8-19/h4-10,12,14,16,22,24,26H,3,11,13,15,17H2,1-2H3,(H,35,36)/t22?,24-,26?/m1/s1
InChIKeySOESTGRTNRVYHK-UMGQLZEVSA-N
XLogP5.27
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-3-(12-benzoyl-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(12-benzoyl-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?
The IUPAC name of (3R)-3-(12-benzoyl-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid (CID 135264094) is (3R)-3-(12-benzoyl-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid.
What is the SMILES notation for (3R)-3-(12-benzoyl-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?
The canonical SMILES for (3R)-3-(12-benzoyl-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid is CCn1nnc2c(C)c([C@H](CC(=O)O)c3ccc4c(c3)C3CCC(C4)N3C(=O)c3ccccc3)ccc21.
What is the InChIKey of (3R)-3-(12-benzoyl-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?
The InChIKey is SOESTGRTNRVYHK-UMGQLZEVSA-N. The full InChI is InChI=1S/C30H30N4O3/c1-3-33-27-14-12-23(18(2)29(27)31-32-33)24(17-28(35)36)21-10-9-20-15-22-11-13-26(25(20)16-21)34(22)30(37)19-7-5-4-6-8-19/h4-10,12,14,16,22,24,26H,3,11,13,15,17H2,1-2H3,(H,35,36)/t22?,24-,26?/m1/s1.
What are the key properties of (3R)-3-(12-benzoyl-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?
(3R)-3-(12-benzoyl-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid has a molecular weight of 494.60 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(12-benzoyl-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 135264094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).