(2-methoxy-3-methyl-4-phenylphenyl)-[9-(4-piperidin-1-ylpiperidine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone

C38H42N4O3 — CID 174431870

IUPAC(2-methoxy-3-methyl-4-phenylphenyl)-[9-(4-piperidin-1-ylpiperidine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone
SMILESCOc1c(C(=O)N2Cc3ccc(C(=O)N4CCC(N5CCCCC5)CC4)n3Cc3ccccc32)ccc(-c2ccccc2)c1C
InChIInChI=1S/C38H42N4O3/c1-27-32(28-11-5-3-6-12-28)16-17-33(36(27)45-2)37(43)42-26-31-15-18-35(41(31)25-29-13-7-8-14-34(29)42)38(44)40-23-19-30(20-24-40)39-21-9-4-10-22-39/h3,5-8,11-18,30H,4,9-10,19-26H2,1-2H3
InChIKeyPJSDSNVLQIMVIB-UHFFFAOYSA-N
MW602.78 g/mol
LogP6.77
Rot. Bonds5

About (2-methoxy-3-methyl-4-phenylphenyl)-[9-(4-piperidin-1-ylpiperidine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone

(2-methoxy-3-methyl-4-phenylphenyl)-[9-(4-piperidin-1-ylpiperidine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone (PubChem CID 174431870) has the molecular formula C38H42N4O3 and a molecular weight of 602.78 g/mol. Its IUPAC name is (2-methoxy-3-methyl-4-phenylphenyl)-[9-(4-piperidin-1-ylpiperidine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone.

Molecular Properties

Compound Name(2-methoxy-3-methyl-4-phenylphenyl)-[9-(4-piperidin-1-ylpiperidine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone
PubChem CID174431870
Molecular FormulaC38H42N4O3
Molecular Weight602.78 g/mol
Exact Mass602.33
IUPAC Name(2-methoxy-3-methyl-4-phenylphenyl)-[9-(4-piperidin-1-ylpiperidine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone
SMILESCOc1c(C(=O)N2Cc3ccc(C(=O)N4CCC(N5CCCCC5)CC4)n3Cc3ccccc32)ccc(-c2ccccc2)c1C
InChIInChI=1S/C38H42N4O3/c1-27-32(28-11-5-3-6-12-28)16-17-33(36(27)45-2)37(43)42-26-31-15-18-35(41(31)25-29-13-7-8-14-34(29)42)38(44)40-23-19-30(20-24-40)39-21-9-4-10-22-39/h3,5-8,11-18,30H,4,9-10,19-26H2,1-2H3
InChIKeyPJSDSNVLQIMVIB-UHFFFAOYSA-N
XLogP6.77
TPSA58.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.78
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2-methoxy-3-methyl-4-phenylphenyl)-[9-(4-piperidin-1-ylpiperidine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-methoxy-3-methyl-4-phenylphenyl)-[9-(4-piperidin-1-ylpiperidine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone?
The IUPAC name of (2-methoxy-3-methyl-4-phenylphenyl)-[9-(4-piperidin-1-ylpiperidine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone (CID 174431870) is (2-methoxy-3-methyl-4-phenylphenyl)-[9-(4-piperidin-1-ylpiperidine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone.
What is the SMILES notation for (2-methoxy-3-methyl-4-phenylphenyl)-[9-(4-piperidin-1-ylpiperidine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone?
The canonical SMILES for (2-methoxy-3-methyl-4-phenylphenyl)-[9-(4-piperidin-1-ylpiperidine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone is COc1c(C(=O)N2Cc3ccc(C(=O)N4CCC(N5CCCCC5)CC4)n3Cc3ccccc32)ccc(-c2ccccc2)c1C.
What is the InChIKey of (2-methoxy-3-methyl-4-phenylphenyl)-[9-(4-piperidin-1-ylpiperidine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone?
The InChIKey is PJSDSNVLQIMVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N4O3/c1-27-32(28-11-5-3-6-12-28)16-17-33(36(27)45-2)37(43)42-26-31-15-18-35(41(31)25-29-13-7-8-14-34(29)42)38(44)40-23-19-30(20-24-40)39-21-9-4-10-22-39/h3,5-8,11-18,30H,4,9-10,19-26H2,1-2H3.
What are the key properties of (2-methoxy-3-methyl-4-phenylphenyl)-[9-(4-piperidin-1-ylpiperidine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone?
(2-methoxy-3-methyl-4-phenylphenyl)-[9-(4-piperidin-1-ylpiperidine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone has a molecular weight of 602.78 g/mol, XLogP of 6.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-3-methyl-4-phenylphenyl)-[9-(4-piperidin-1-ylpiperidine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone is sourced from PubChem (CID 174431870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).