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-(4-methoxy-2-pyridinyl)benzamide

C29H26ClN7O4 — CID 166043547

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-(4-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-(4-methoxy-2-pyridinyl)benzamide (PubChem CID 166043547) 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-(4-methoxy-2-pyridinyl)benzamide.

Molecular Properties

• Compound Name: 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-(4-methoxy-2-pyridinyl)benzamide
• PubChem CID: 166043547
• Molecular Formula: C29H26ClN7O4
• Molecular Weight: 572.03 g/mol
• Exact Mass: 571.17
• IUPAC Name: 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-(4-methoxy-2-pyridinyl)benzamide
• SMILES: COc1ccnc(NC(=O)c2ccc(CN3C(=O)c4nn(C5CC5)cc4NC(=O)C3Cc3ccccn3)cc2Cl)c1
• InChI: InChI=1S/C29H26ClN7O4/c1-41-20-9-11-32-25(14-20)34-27(38)21-8-5-17(12-22(21)30)15-36-24(13-18-4-2-3-10-31-18)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)
• InChIKey: AQZLFXKLSDGKIS-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 131.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.03
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(4-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-(4-methoxy-2-pyridinyl)benzamide (CID 166043547) 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-(4-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-(4-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-(4-methoxy-2-pyridinyl)benzamide is COc1ccnc(NC(=O)c2ccc(CN3C(=O)c4nn(C5CC5)cc4NC(=O)C3Cc3ccccn3)cc2Cl)c1.

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-(4-methoxy-2-pyridinyl)benzamide?

The InChIKey is AQZLFXKLSDGKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN7O4/c1-41-20-9-11-32-25(14-20)34-27(38)21-8-5-17(12-22(21)30)15-36-24(13-18-4-2-3-10-31-18)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-(4-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-(4-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-(4-methoxy-2-pyridinyl)benzamide is sourced from PubChem (CID 166043547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).