methyl 5-[(11S)-11-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-1-methylpyrrole-2-carboxylate

C29H27N7O4 — CID 176628870

IUPACmethyl 5-[(11S)-11-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(-n2cc3c4c(cccc42)N(C)C(=O)[C@@H](NC(=O)c2n[nH]c(Cc4ccccc4)n2)C3)n1C
InChIInChI=1S/C29H27N7O4/c1-34-22(29(39)40-3)12-13-24(34)36-16-18-15-19(28(38)35(2)20-10-7-11-21(36)25(18)20)30-27(37)26-31-23(32-33-26)14-17-8-5-4-6-9-17/h4-13,16,19H,14-15H2,1-3H3,(H,30,37)(H,31,32,33)/t19-/m0/s1
InChIKeyJCAOYENKXRJCTN-IBGZPJMESA-N
MW537.58 g/mol
LogP2.78
Rot. Bonds6

About methyl 5-[(11S)-11-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-1-methylpyrrole-2-carboxylate

methyl 5-[(11S)-11-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-1-methylpyrrole-2-carboxylate (PubChem CID 176628870) has the molecular formula C29H27N7O4 and a molecular weight of 537.58 g/mol. Its IUPAC name is methyl 5-[(11S)-11-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(11S)-11-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-1-methylpyrrole-2-carboxylate
PubChem CID176628870
Molecular FormulaC29H27N7O4
Molecular Weight537.58 g/mol
Exact Mass537.21
IUPAC Namemethyl 5-[(11S)-11-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(-n2cc3c4c(cccc42)N(C)C(=O)[C@@H](NC(=O)c2n[nH]c(Cc4ccccc4)n2)C3)n1C
InChIInChI=1S/C29H27N7O4/c1-34-22(29(39)40-3)12-13-24(34)36-16-18-15-19(28(38)35(2)20-10-7-11-21(36)25(18)20)30-27(37)26-31-23(32-33-26)14-17-8-5-4-6-9-17/h4-13,16,19H,14-15H2,1-3H3,(H,30,37)(H,31,32,33)/t19-/m0/s1
InChIKeyJCAOYENKXRJCTN-IBGZPJMESA-N
XLogP2.78
TPSA127.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.58
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 5-[(11S)-11-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-1-methylpyrrole-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 5-[(11S)-11-[[5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carbonyl]amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-1-methylpyrrole-2-carboxylate
CID 176628913
methyl 3-[(11S)-11-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]thiophene-2-carboxylate
CID 176628984
5-benzyl-N-[(11S)-9-methyl-3-naphthalen-1-yl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide
CID 176628846
5-benzyl-N-[(11S)-3-(isocyanomethyl)-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide
CID 176628865
5-benzyl-N-[(11S)-9-methyl-10-oxo-3,5,9-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide
CID 167513788
5-benzyl-N-[(3S,5S)-1,5-dimethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 130317284
5-benzyl-N-[(3S,4R)-1,4-dimethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 130340606
5-benzyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide;methoxycyclopentane
CID 122456186
5-benzyl-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-9-methyl-10-oxo-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide
CID 176628850
5-benzyl-N-(4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl)-1H-1,2,4-triazole-3-carboxamide
CID 130299404
5-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;methane
CID 157424635
5-benzyl-N-[(3R)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 146702426

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(11S)-11-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 5-[(11S)-11-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-1-methylpyrrole-2-carboxylate (CID 176628870) is methyl 5-[(11S)-11-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[(11S)-11-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[(11S)-11-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-1-methylpyrrole-2-carboxylate is COC(=O)c1ccc(-n2cc3c4c(cccc42)N(C)C(=O)[C@@H](NC(=O)c2n[nH]c(Cc4ccccc4)n2)C3)n1C.
What is the InChIKey of methyl 5-[(11S)-11-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-1-methylpyrrole-2-carboxylate?
The InChIKey is JCAOYENKXRJCTN-IBGZPJMESA-N. The full InChI is InChI=1S/C29H27N7O4/c1-34-22(29(39)40-3)12-13-24(34)36-16-18-15-19(28(38)35(2)20-10-7-11-21(36)25(18)20)30-27(37)26-31-23(32-33-26)14-17-8-5-4-6-9-17/h4-13,16,19H,14-15H2,1-3H3,(H,30,37)(H,31,32,33)/t19-/m0/s1.
What are the key properties of methyl 5-[(11S)-11-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-1-methylpyrrole-2-carboxylate?
methyl 5-[(11S)-11-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-1-methylpyrrole-2-carboxylate has a molecular weight of 537.58 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(11S)-11-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 176628870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).