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

C26H34N4O3 — CID 145094577

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

(4-methoxycyclohexyl)-[8-[2-(methoxymethyl)pyrrolidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone (PubChem CID 145094577) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is (4-methoxycyclohexyl)-[8-[2-(methoxymethyl)pyrrolidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone.

Molecular Properties

• Compound Name: (4-methoxycyclohexyl)-[8-[2-(methoxymethyl)pyrrolidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
• PubChem CID: 145094577
• Molecular Formula: C26H34N4O3
• Molecular Weight: 450.58 g/mol
• Exact Mass: 450.26
• IUPAC Name: (4-methoxycyclohexyl)-[8-[2-(methoxymethyl)pyrrolidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
• SMILES: COCC1CCCN1c1ccc2c(c1)N(C(=O)C1CCC(OC)CC1)Cc1cccnc1N2
• InChI: InChI=1S/C26H34N4O3/c1-32-17-21-6-4-14-29(21)20-9-12-23-24(15-20)30(16-19-5-3-13-27-25(19)28-23)26(31)18-7-10-22(33-2)11-8-18/h3,5,9,12-13,15,18,21-22H,4,6-8,10-11,14,16-17H2,1-2H3,(H,27,28)
• InChIKey: VZAIRPUNNVIJHW-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.58
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4-methoxycyclohexyl)-[8-[2-(methoxymethyl)pyrrolidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone (CID 145094577) is (4-methoxycyclohexyl)-[8-[2-(methoxymethyl)pyrrolidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone.

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

The canonical SMILES for (4-methoxycyclohexyl)-[8-[2-(methoxymethyl)pyrrolidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone is COCC1CCCN1c1ccc2c(c1)N(C(=O)C1CCC(OC)CC1)Cc1cccnc1N2.

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

The InChIKey is VZAIRPUNNVIJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-32-17-21-6-4-14-29(21)20-9-12-23-24(15-20)30(16-19-5-3-13-27-25(19)28-23)26(31)18-7-10-22(33-2)11-8-18/h3,5,9,12-13,15,18,21-22H,4,6-8,10-11,14,16-17H2,1-2H3,(H,27,28).

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

(4-methoxycyclohexyl)-[8-[2-(methoxymethyl)pyrrolidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone has a molecular weight of 450.58 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxycyclohexyl)-[8-[2-(methoxymethyl)pyrrolidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone is sourced from PubChem (CID 145094577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).