9-[5-[(3-chlorophenyl)methylcarbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidoyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid

C25H31ClN6O3 — CID 123360912

IUPAC9-[5-[(3-chlorophenyl)methylcarbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidoyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
SMILES[H]/N=C(\c1cc2n(n1)CCCN(C(=O)NCc1cccc(Cl)c1)C2)N1C2CCCC1CC(C(=O)O)C2
InChIInChI=1S/C25H31ClN6O3/c26-18-5-1-4-16(10-18)14-28-25(35)30-8-3-9-31-21(15-30)13-22(29-31)23(27)32-19-6-2-7-20(32)12-17(11-19)24(33)34/h1,4-5,10,13,17,19-20,27H,2-3,6-9,11-12,14-15H2,(H,28,35)(H,33,34)/b27-23+
InChIKeyQUQNRXYJJNQXAG-SLEBQGDGSA-N
MW499.02 g/mol
LogP3.70
Rot. Bonds4

About 9-[5-[(3-chlorophenyl)methylcarbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidoyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid

9-[5-[(3-chlorophenyl)methylcarbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidoyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid (PubChem CID 123360912) has the molecular formula C25H31ClN6O3 and a molecular weight of 499.02 g/mol. Its IUPAC name is 9-[5-[(3-chlorophenyl)methylcarbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidoyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid.

Molecular Properties

Compound Name9-[5-[(3-chlorophenyl)methylcarbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidoyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
PubChem CID123360912
Molecular FormulaC25H31ClN6O3
Molecular Weight499.02 g/mol
Exact Mass498.21
IUPAC Name9-[5-[(3-chlorophenyl)methylcarbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidoyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
SMILES[H]/N=C(\c1cc2n(n1)CCCN(C(=O)NCc1cccc(Cl)c1)C2)N1C2CCCC1CC(C(=O)O)C2
InChIInChI=1S/C25H31ClN6O3/c26-18-5-1-4-16(10-18)14-28-25(35)30-8-3-9-31-21(15-30)13-22(29-31)23(27)32-19-6-2-7-20(32)12-17(11-19)24(33)34/h1,4-5,10,13,17,19-20,27H,2-3,6-9,11-12,14-15H2,(H,28,35)(H,33,34)/b27-23+
InChIKeyQUQNRXYJJNQXAG-SLEBQGDGSA-N
XLogP3.70
TPSA114.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.02
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

8-[5-[(3,5-dichlorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90461152
N-[(3-fluorophenyl)methyl]-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
CID 91769208
1-N-[(3-chlorophenyl)methyl]piperidine-1,4-dicarboxamide
CID 108898738
N-[(3-chlorophenyl)methyl]-2,6-dimethylpiperidine-1-carboxamide
CID 108898698
N-[(3-chlorophenyl)methyl]-4-phenylpiperazine-1-carboxamide
CID 110301195
5-[3-(3,5-dichlorophenyl)propanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 86345970
1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidine-2-carboxylic acid
CID 86789165
N-[[5-(cyclobutanecarbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]pyrrolidine-1-carboxamide
CID 70744863
(3R)-N-benzyl-3-(3-chlorobenzoyl)piperidine-1-carboxamide
CID 42462168
N-[(3-carbamimidoylphenyl)methyl]azepane-1-carboxamide
CID 79152751
1-[2-(9-azabicyclo[3.3.1]nonane-9-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-(3,5-dichlorophenyl)propan-1-one
CID 90460896
4-N-[(3-chlorophenyl)methyl]-1-N-phenylpiperidine-1,4-dicarboxamide
CID 7478442

Frequently Asked Questions

What is the IUPAC name of 9-[5-[(3-chlorophenyl)methylcarbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidoyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The IUPAC name of 9-[5-[(3-chlorophenyl)methylcarbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidoyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid (CID 123360912) is 9-[5-[(3-chlorophenyl)methylcarbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidoyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid.
What is the SMILES notation for 9-[5-[(3-chlorophenyl)methylcarbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidoyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The canonical SMILES for 9-[5-[(3-chlorophenyl)methylcarbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidoyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid is [H]/N=C(\c1cc2n(n1)CCCN(C(=O)NCc1cccc(Cl)c1)C2)N1C2CCCC1CC(C(=O)O)C2.
What is the InChIKey of 9-[5-[(3-chlorophenyl)methylcarbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidoyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The InChIKey is QUQNRXYJJNQXAG-SLEBQGDGSA-N. The full InChI is InChI=1S/C25H31ClN6O3/c26-18-5-1-4-16(10-18)14-28-25(35)30-8-3-9-31-21(15-30)13-22(29-31)23(27)32-19-6-2-7-20(32)12-17(11-19)24(33)34/h1,4-5,10,13,17,19-20,27H,2-3,6-9,11-12,14-15H2,(H,28,35)(H,33,34)/b27-23+.
What are the key properties of 9-[5-[(3-chlorophenyl)methylcarbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidoyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
9-[5-[(3-chlorophenyl)methylcarbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidoyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid has a molecular weight of 499.02 g/mol, XLogP of 3.70, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-[(3-chlorophenyl)methylcarbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidoyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid is sourced from PubChem (CID 123360912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).