N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide

C20H23N5O3 — CID 71827148

IUPACN-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
SMILESCc1n[nH]c(C)c1CCC(=O)Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(=O)N2
InChIInChI=1S/C20H23N5O3/c1-11-14(12(2)24-23-11)6-8-18(26)21-13-5-7-16-15(10-13)20(28)25-9-3-4-17(25)19(27)22-16/h5,7,10,17H,3-4,6,8-9H2,1-2H3,(H,21,26)(H,22,27)(H,23,24)/t17-/m0/s1
InChIKeyFASDSXLRDMTLBF-KRWDZBQOSA-N
MW381.44 g/mol
LogP2.15
Rot. Bonds4

About N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide

N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide (PubChem CID 71827148) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
PubChem CID71827148
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC NameN-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
SMILESCc1n[nH]c(C)c1CCC(=O)Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(=O)N2
InChIInChI=1S/C20H23N5O3/c1-11-14(12(2)24-23-11)6-8-18(26)21-13-5-7-16-15(10-13)20(28)25-9-3-4-17(25)19(27)22-16/h5,7,10,17H,3-4,6,8-9H2,1-2H3,(H,21,26)(H,22,27)(H,23,24)/t17-/m0/s1
InChIKeyFASDSXLRDMTLBF-KRWDZBQOSA-N
XLogP2.15
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide 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

US10022354, Example 183
CID 121279732
5-methyl-N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-1H-pyrazole-3-carboxamide
CID 25265379
N-[1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]benzamide
CID 137638363
US10022354, Example 147
CID 121279739
US10022354, Example 148
CID 121279740
US10022354, Example 187
CID 132070217
N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 53501606
N-[(11aS)-5,11-dioxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-2-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]acetamide
CID 91903493
(S)-N-(5,11-dioxo-2,3,5,10,11,11a-hexahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-7-yl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 71827342
(R)-3-(2,5-dioxo-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-3-yl)-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide
CID 71691913
N-[(11aS)-11-hydroxy-5-oxo-2,3,5,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-2,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide
CID 71825803
(S)-N-(5,11-dioxo-2,3,5,10,11,11a-hexahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-7-yl)-1-methyl-1H-indazole-3-carboxamide
CID 71825962

Frequently Asked Questions

What is the IUPAC name of N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide?
The IUPAC name of N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide (CID 71827148) is N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide.
What is the SMILES notation for N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide?
The canonical SMILES for N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide is Cc1n[nH]c(C)c1CCC(=O)Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(=O)N2.
What is the InChIKey of N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide?
The InChIKey is FASDSXLRDMTLBF-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-11-14(12(2)24-23-11)6-8-18(26)21-13-5-7-16-15(10-13)20(28)25-9-3-4-17(25)19(27)22-16/h5,7,10,17H,3-4,6,8-9H2,1-2H3,(H,21,26)(H,22,27)(H,23,24)/t17-/m0/s1.
What are the key properties of N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide?
N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide has a molecular weight of 381.44 g/mol, XLogP of 2.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide is sourced from PubChem (CID 71827148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).