2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-1H-pyrazolo[5,4-e][1,4]diazepin-5-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide

C26H22ClN7O4 — CID 166043566

IUPAC2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-1H-pyrazolo[5,4-e][1,4]diazepin-5-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide
SMILESCOc1ccnc(NC(=O)c2ccc(CN3C(=O)c4cn[nH]c4NC(=O)C3Cc3ccccn3)cc2Cl)c1
InChIInChI=1S/C26H22ClN7O4/c1-38-17-7-9-29-22(12-17)31-24(35)18-6-5-15(10-20(18)27)14-34-21(11-16-4-2-3-8-28-16)25(36)32-23-19(26(34)37)13-30-33-23/h2-10,12-13,21H,11,14H2,1H3,(H,29,31,35)(H2,30,32,33,36)
InChIKeySKPDGKXGXJZLHR-UHFFFAOYSA-N
MW531.96 g/mol
LogP3.32
Rot. Bonds7

About 2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-1H-pyrazolo[5,4-e][1,4]diazepin-5-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide

2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-1H-pyrazolo[5,4-e][1,4]diazepin-5-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide (PubChem CID 166043566) has the molecular formula C26H22ClN7O4 and a molecular weight of 531.96 g/mol. Its IUPAC name is 2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-1H-pyrazolo[5,4-e][1,4]diazepin-5-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide.

Molecular Properties

Compound Name2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-1H-pyrazolo[5,4-e][1,4]diazepin-5-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide
PubChem CID166043566
Molecular FormulaC26H22ClN7O4
Molecular Weight531.96 g/mol
Exact Mass531.14
IUPAC Name2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-1H-pyrazolo[5,4-e][1,4]diazepin-5-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide
SMILESCOc1ccnc(NC(=O)c2ccc(CN3C(=O)c4cn[nH]c4NC(=O)C3Cc3ccccn3)cc2Cl)c1
InChIInChI=1S/C26H22ClN7O4/c1-38-17-7-9-29-22(12-17)31-24(35)18-6-5-15(10-20(18)27)14-34-21(11-16-4-2-3-8-28-16)25(36)32-23-19(26(34)37)13-30-33-23/h2-10,12-13,21H,11,14H2,1H3,(H,29,31,35)(H2,30,32,33,36)
InChIKeySKPDGKXGXJZLHR-UHFFFAOYSA-N
XLogP3.32
TPSA142.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.96
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-1H-pyrazolo[5,4-e][1,4]diazepin-5-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide 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 2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-1H-pyrazolo[5,4-e][1,4]diazepin-5-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide?
The IUPAC name of 2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-1H-pyrazolo[5,4-e][1,4]diazepin-5-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide (CID 166043566) is 2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-1H-pyrazolo[5,4-e][1,4]diazepin-5-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide.
What is the SMILES notation for 2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-1H-pyrazolo[5,4-e][1,4]diazepin-5-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide?
The canonical SMILES for 2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-1H-pyrazolo[5,4-e][1,4]diazepin-5-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide is COc1ccnc(NC(=O)c2ccc(CN3C(=O)c4cn[nH]c4NC(=O)C3Cc3ccccn3)cc2Cl)c1.
What is the InChIKey of 2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-1H-pyrazolo[5,4-e][1,4]diazepin-5-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide?
The InChIKey is SKPDGKXGXJZLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN7O4/c1-38-17-7-9-29-22(12-17)31-24(35)18-6-5-15(10-20(18)27)14-34-21(11-16-4-2-3-8-28-16)25(36)32-23-19(26(34)37)13-30-33-23/h2-10,12-13,21H,11,14H2,1H3,(H,29,31,35)(H2,30,32,33,36).
What are the key properties of 2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-1H-pyrazolo[5,4-e][1,4]diazepin-5-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide?
2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-1H-pyrazolo[5,4-e][1,4]diazepin-5-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide has a molecular weight of 531.96 g/mol, XLogP of 3.32, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-1H-pyrazolo[5,4-e][1,4]diazepin-5-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide is sourced from PubChem (CID 166043566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).