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

C25H32N4O2 — CID 145094644

IUPAC(4-methoxycyclohexyl)-[8-[(3R)-3-methylpyrrolidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
SMILESCOC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(N4CC[C@@H](C)C4)cc32)CC1
InChIInChI=1S/C25H32N4O2/c1-17-11-13-28(15-17)20-7-10-22-23(14-20)29(16-19-4-3-12-26-24(19)27-22)25(30)18-5-8-21(31-2)9-6-18/h3-4,7,10,12,14,17-18,21H,5-6,8-9,11,13,15-16H2,1-2H3,(H,26,27)/t17-,18?,21?/m1/s1
InChIKeyCKSXBEVUNGCYNZ-MPQSDHOMSA-N
MW420.56 g/mol
LogP4.72
Rot. Bonds3

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

(4-methoxycyclohexyl)-[8-[(3R)-3-methylpyrrolidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone (PubChem CID 145094644) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is (4-methoxycyclohexyl)-[8-[(3R)-3-methylpyrrolidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone.

Molecular Properties

Compound Name(4-methoxycyclohexyl)-[8-[(3R)-3-methylpyrrolidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
PubChem CID145094644
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Name(4-methoxycyclohexyl)-[8-[(3R)-3-methylpyrrolidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
SMILESCOC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(N4CC[C@@H](C)C4)cc32)CC1
InChIInChI=1S/C25H32N4O2/c1-17-11-13-28(15-17)20-7-10-22-23(14-20)29(16-19-4-3-12-26-24(19)27-22)25(30)18-5-8-21(31-2)9-6-18/h3-4,7,10,12,14,17-18,21H,5-6,8-9,11,13,15-16H2,1-2H3,(H,26,27)/t17-,18?,21?/m1/s1
InChIKeyCKSXBEVUNGCYNZ-MPQSDHOMSA-N
XLogP4.72
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-methoxycyclohexyl)-[8-[(3R)-3-methylpyrrolidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
The IUPAC name of (4-methoxycyclohexyl)-[8-[(3R)-3-methylpyrrolidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone (CID 145094644) is (4-methoxycyclohexyl)-[8-[(3R)-3-methylpyrrolidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone.
What is the SMILES notation for (4-methoxycyclohexyl)-[8-[(3R)-3-methylpyrrolidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
The canonical SMILES for (4-methoxycyclohexyl)-[8-[(3R)-3-methylpyrrolidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone is COC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(N4CC[C@@H](C)C4)cc32)CC1.
What is the InChIKey of (4-methoxycyclohexyl)-[8-[(3R)-3-methylpyrrolidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
The InChIKey is CKSXBEVUNGCYNZ-MPQSDHOMSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-17-11-13-28(15-17)20-7-10-22-23(14-20)29(16-19-4-3-12-26-24(19)27-22)25(30)18-5-8-21(31-2)9-6-18/h3-4,7,10,12,14,17-18,21H,5-6,8-9,11,13,15-16H2,1-2H3,(H,26,27)/t17-,18?,21?/m1/s1.
What are the key properties of (4-methoxycyclohexyl)-[8-[(3R)-3-methylpyrrolidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone?
(4-methoxycyclohexyl)-[8-[(3R)-3-methylpyrrolidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone has a molecular weight of 420.56 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycyclohexyl)-[8-[(3R)-3-methylpyrrolidin-1-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone is sourced from PubChem (CID 145094644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).