2-chloro-4-[[2-cyclopropyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[4,3-e][1,4]diazepin-7-yl]methyl]-N-(5-methoxy-2-pyridinyl)benzamide

C29H26ClN7O4 — CID 166043613

IUPAC2-chloro-4-[[2-cyclopropyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[4,3-e][1,4]diazepin-7-yl]methyl]-N-(5-methoxy-2-pyridinyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(CN3C(=O)c4nn(C5CC5)cc4NC(=O)C3Cc3ccccn3)cc2Cl)nc1
InChIInChI=1S/C29H26ClN7O4/c1-41-20-8-10-25(32-14-20)34-27(38)21-9-5-17(12-22(21)30)15-36-24(13-18-4-2-3-11-31-18)28(39)33-23-16-37(19-6-7-19)35-26(23)29(36)40/h2-5,8-12,14,16,19,24H,6-7,13,15H2,1H3,(H,33,39)(H,32,34,38)
InChIKeyCFBZAMCDXIDGFG-UHFFFAOYSA-N
MW572.03 g/mol
LogP4.13
Rot. Bonds8

About 2-chloro-4-[[2-cyclopropyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[4,3-e][1,4]diazepin-7-yl]methyl]-N-(5-methoxy-2-pyridinyl)benzamide

2-chloro-4-[[2-cyclopropyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[4,3-e][1,4]diazepin-7-yl]methyl]-N-(5-methoxy-2-pyridinyl)benzamide (PubChem CID 166043613) has the molecular formula C29H26ClN7O4 and a molecular weight of 572.03 g/mol. Its IUPAC name is 2-chloro-4-[[2-cyclopropyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[4,3-e][1,4]diazepin-7-yl]methyl]-N-(5-methoxy-2-pyridinyl)benzamide.

Molecular Properties

Compound Name2-chloro-4-[[2-cyclopropyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[4,3-e][1,4]diazepin-7-yl]methyl]-N-(5-methoxy-2-pyridinyl)benzamide
PubChem CID166043613
Molecular FormulaC29H26ClN7O4
Molecular Weight572.03 g/mol
Exact Mass571.17
IUPAC Name2-chloro-4-[[2-cyclopropyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[4,3-e][1,4]diazepin-7-yl]methyl]-N-(5-methoxy-2-pyridinyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(CN3C(=O)c4nn(C5CC5)cc4NC(=O)C3Cc3ccccn3)cc2Cl)nc1
InChIInChI=1S/C29H26ClN7O4/c1-41-20-8-10-25(32-14-20)34-27(38)21-9-5-17(12-22(21)30)15-36-24(13-18-4-2-3-11-31-18)28(39)33-23-16-37(19-6-7-19)35-26(23)29(36)40/h2-5,8-12,14,16,19,24H,6-7,13,15H2,1H3,(H,33,39)(H,32,34,38)
InChIKeyCFBZAMCDXIDGFG-UHFFFAOYSA-N
XLogP4.13
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.03
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-chloro-4-[[2-cyclopropyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[4,3-e][1,4]diazepin-7-yl]methyl]-N-(5-methoxy-2-pyridinyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[2-cyclopropyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[4,3-e][1,4]diazepin-7-yl]methyl]-N-(5-methoxy-2-pyridinyl)benzamide?
The IUPAC name of 2-chloro-4-[[2-cyclopropyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[4,3-e][1,4]diazepin-7-yl]methyl]-N-(5-methoxy-2-pyridinyl)benzamide (CID 166043613) is 2-chloro-4-[[2-cyclopropyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[4,3-e][1,4]diazepin-7-yl]methyl]-N-(5-methoxy-2-pyridinyl)benzamide.
What is the SMILES notation for 2-chloro-4-[[2-cyclopropyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[4,3-e][1,4]diazepin-7-yl]methyl]-N-(5-methoxy-2-pyridinyl)benzamide?
The canonical SMILES for 2-chloro-4-[[2-cyclopropyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[4,3-e][1,4]diazepin-7-yl]methyl]-N-(5-methoxy-2-pyridinyl)benzamide is COc1ccc(NC(=O)c2ccc(CN3C(=O)c4nn(C5CC5)cc4NC(=O)C3Cc3ccccn3)cc2Cl)nc1.
What is the InChIKey of 2-chloro-4-[[2-cyclopropyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[4,3-e][1,4]diazepin-7-yl]methyl]-N-(5-methoxy-2-pyridinyl)benzamide?
The InChIKey is CFBZAMCDXIDGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN7O4/c1-41-20-8-10-25(32-14-20)34-27(38)21-9-5-17(12-22(21)30)15-36-24(13-18-4-2-3-11-31-18)28(39)33-23-16-37(19-6-7-19)35-26(23)29(36)40/h2-5,8-12,14,16,19,24H,6-7,13,15H2,1H3,(H,33,39)(H,32,34,38).
What are the key properties of 2-chloro-4-[[2-cyclopropyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[4,3-e][1,4]diazepin-7-yl]methyl]-N-(5-methoxy-2-pyridinyl)benzamide?
2-chloro-4-[[2-cyclopropyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[4,3-e][1,4]diazepin-7-yl]methyl]-N-(5-methoxy-2-pyridinyl)benzamide has a molecular weight of 572.03 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[2-cyclopropyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[4,3-e][1,4]diazepin-7-yl]methyl]-N-(5-methoxy-2-pyridinyl)benzamide is sourced from PubChem (CID 166043613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).