(4-methoxycyclohexyl)-[8-(2-pyridin-2-ylethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone

C27H30N4O2 — CID 121389758

About (4-methoxycyclohexyl)-[8-(2-pyridin-2-ylethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone

(4-methoxycyclohexyl)-[8-(2-pyridin-2-ylethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone (PubChem CID 121389758) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is (4-methoxycyclohexyl)-[8-(2-pyridin-2-ylethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone.

Molecular Properties

• Compound Name: (4-methoxycyclohexyl)-[8-(2-pyridin-2-ylethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
• PubChem CID: 121389758
• Molecular Formula: C27H30N4O2
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.24
• IUPAC Name: (4-methoxycyclohexyl)-[8-(2-pyridin-2-ylethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
• SMILES: COC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(CCc4ccccn4)cc32)CC1
• InChI: InChI=1S/C27H30N4O2/c1-33-23-12-9-20(10-13-23)27(32)31-18-21-5-4-16-29-26(21)30-24-14-8-19(17-25(24)31)7-11-22-6-2-3-15-28-22/h2-6,8,14-17,20,23H,7,9-13,18H2,1H3,(H,29,30)
• InChIKey: RVFJEYCIUWEMKI-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4-methoxycyclohexyl)-[8-(2-pyridin-2-ylethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?

The IUPAC name of (4-methoxycyclohexyl)-[8-(2-pyridin-2-ylethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone (CID 121389758) is (4-methoxycyclohexyl)-[8-(2-pyridin-2-ylethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone.

What is the SMILES notation for (4-methoxycyclohexyl)-[8-(2-pyridin-2-ylethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?

The canonical SMILES for (4-methoxycyclohexyl)-[8-(2-pyridin-2-ylethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone is COC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(CCc4ccccn4)cc32)CC1.

What is the InChIKey of (4-methoxycyclohexyl)-[8-(2-pyridin-2-ylethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?

The InChIKey is RVFJEYCIUWEMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-33-23-12-9-20(10-13-23)27(32)31-18-21-5-4-16-29-26(21)30-24-14-8-19(17-25(24)31)7-11-22-6-2-3-15-28-22/h2-6,8,14-17,20,23H,7,9-13,18H2,1H3,(H,29,30).

What are the key properties of (4-methoxycyclohexyl)-[8-(2-pyridin-2-ylethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?

(4-methoxycyclohexyl)-[8-(2-pyridin-2-ylethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone has a molecular weight of 442.56 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxycyclohexyl)-[8-(2-pyridin-2-ylethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone is sourced from PubChem (CID 121389758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).