(11S)-11-[(E)-3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]prop-1-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide

C39H45N13O6 — CID 146436374

IUPAC(11S)-11-[(E)-3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]prop-1-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCO)c2n1C/C=C/[C@H]1CN(C)c2cc(C(N)=O)cc3nc(NC(=O)c4cc(C)nn4CC)n1c23
InChIInChI=1S/C39H45N13O6/c1-6-50-29(14-21(3)46-50)36(56)44-38-42-27-17-24(35(41)55)19-31(58-13-9-12-53)33(27)49(38)11-8-10-25-20-48(5)28-18-23(34(40)54)16-26-32(28)52(25)39(43-26)45-37(57)30-15-22(4)47-51(30)7-2/h8,10,14-19,25,53H,6-7,9,11-13,20H2,1-5H3,(H2,40,54)(H2,41,55)(H,42,44,56)(H,43,45,57)/b10-8+/t25-/m0/s1
InChIKeyBMJBKLVUIHIOEC-NRGMSUJUSA-N
MW791.87 g/mol
LogP3.15
Rot. Bonds15

About (11S)-11-[(E)-3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]prop-1-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide

(11S)-11-[(E)-3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]prop-1-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide (PubChem CID 146436374) has the molecular formula C39H45N13O6 and a molecular weight of 791.87 g/mol. Its IUPAC name is (11S)-11-[(E)-3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]prop-1-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide.

Molecular Properties

Compound Name(11S)-11-[(E)-3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]prop-1-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
PubChem CID146436374
Molecular FormulaC39H45N13O6
Molecular Weight791.87 g/mol
Exact Mass791.36
IUPAC Name(11S)-11-[(E)-3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]prop-1-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCO)c2n1C/C=C/[C@H]1CN(C)c2cc(C(N)=O)cc3nc(NC(=O)c4cc(C)nn4CC)n1c23
InChIInChI=1S/C39H45N13O6/c1-6-50-29(14-21(3)46-50)36(56)44-38-42-27-17-24(35(41)55)19-31(58-13-9-12-53)33(27)49(38)11-8-10-25-20-48(5)28-18-23(34(40)54)16-26-32(28)52(25)39(43-26)45-37(57)30-15-22(4)47-51(30)7-2/h8,10,14-19,25,53H,6-7,9,11-13,20H2,1-5H3,(H2,40,54)(H2,41,55)(H,42,44,56)(H,43,45,57)/b10-8+/t25-/m0/s1
InChIKeyBMJBKLVUIHIOEC-NRGMSUJUSA-N
XLogP3.15
TPSA248.36 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.87
LogP ≤ 53.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (11S)-11-[(E)-3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]prop-1-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide 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

(11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
CID 146436025
1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazole-5-carboxamide;trihydrochloride
CID 139290993
1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]butyl]-7-(3-hydroxypropoxy)-2-(methylamino)benzimidazole-5-carboxamide
CID 131999992
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-methoxyethoxy)-1-[(E)-pent-2-enyl]benzimidazole-5-carboxamide
CID 163561264
7-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-prop-2-enylbenzimidazol-4-yl]oxypropoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-prop-2-enylbenzimidazole-5-carboxamide
CID 131999962
1-[(E)-4-[7-bromo-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazole-5-carboxamide
CID 131986564
1-[4-[7-bromo-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazole-5-carboxamide
CID 175142773
N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide
CID 155041273
9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxypyrimido[4,5-b]indole-6-carboxamide
CID 153282831
1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazole-5-carboxamide
CID 174218996
7-(aminomethyl)-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde
CID 145380558
1-[(E)-4-[5-carbamoyl-2-(methylamino)-7-[3-(methylamino)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
CID 170571030

Frequently Asked Questions

What is the IUPAC name of (11S)-11-[(E)-3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]prop-1-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?
The IUPAC name of (11S)-11-[(E)-3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]prop-1-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide (CID 146436374) is (11S)-11-[(E)-3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]prop-1-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide.
What is the SMILES notation for (11S)-11-[(E)-3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]prop-1-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?
The canonical SMILES for (11S)-11-[(E)-3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]prop-1-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCO)c2n1C/C=C/[C@H]1CN(C)c2cc(C(N)=O)cc3nc(NC(=O)c4cc(C)nn4CC)n1c23.
What is the InChIKey of (11S)-11-[(E)-3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]prop-1-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?
The InChIKey is BMJBKLVUIHIOEC-NRGMSUJUSA-N. The full InChI is InChI=1S/C39H45N13O6/c1-6-50-29(14-21(3)46-50)36(56)44-38-42-27-17-24(35(41)55)19-31(58-13-9-12-53)33(27)49(38)11-8-10-25-20-48(5)28-18-23(34(40)54)16-26-32(28)52(25)39(43-26)45-37(57)30-15-22(4)47-51(30)7-2/h8,10,14-19,25,53H,6-7,9,11-13,20H2,1-5H3,(H2,40,54)(H2,41,55)(H,42,44,56)(H,43,45,57)/b10-8+/t25-/m0/s1.
What are the key properties of (11S)-11-[(E)-3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]prop-1-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?
(11S)-11-[(E)-3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]prop-1-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide has a molecular weight of 791.87 g/mol, XLogP of 3.15, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-11-[(E)-3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]prop-1-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide is sourced from PubChem (CID 146436374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).