(2-methoxy-4-pyridin-3-ylphenyl)-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone

C35H32N6O3 — CID 10188570

IUPAC(2-methoxy-4-pyridin-3-ylphenyl)-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone
SMILESCOc1cc(-c2cccnc2)ccc1C(=O)N1Cc2ccc(C(=O)N3CCN(c4ccncc4)CC3)n2Cc2ccccc21
InChIInChI=1S/C35H32N6O3/c1-44-33-21-25(26-6-4-14-37-22-26)8-10-30(33)34(42)41-24-29-9-11-32(40(29)23-27-5-2-3-7-31(27)41)35(43)39-19-17-38(18-20-39)28-12-15-36-16-13-28/h2-16,21-22H,17-20,23-24H2,1H3
InChIKeyWRBAICKWAPCIMV-UHFFFAOYSA-N
MW584.68 g/mol
LogP5.12
Rot. Bonds5

About (2-methoxy-4-pyridin-3-ylphenyl)-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone

(2-methoxy-4-pyridin-3-ylphenyl)-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone (PubChem CID 10188570) has the molecular formula C35H32N6O3 and a molecular weight of 584.68 g/mol. Its IUPAC name is (2-methoxy-4-pyridin-3-ylphenyl)-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone.

Molecular Properties

Compound Name(2-methoxy-4-pyridin-3-ylphenyl)-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone
PubChem CID10188570
Molecular FormulaC35H32N6O3
Molecular Weight584.68 g/mol
Exact Mass584.25
IUPAC Name(2-methoxy-4-pyridin-3-ylphenyl)-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone
SMILESCOc1cc(-c2cccnc2)ccc1C(=O)N1Cc2ccc(C(=O)N3CCN(c4ccncc4)CC3)n2Cc2ccccc21
InChIInChI=1S/C35H32N6O3/c1-44-33-21-25(26-6-4-14-37-22-26)8-10-30(33)34(42)41-24-29-9-11-32(40(29)23-27-5-2-3-7-31(27)41)35(43)39-19-17-38(18-20-39)28-12-15-36-16-13-28/h2-16,21-22H,17-20,23-24H2,1H3
InChIKeyWRBAICKWAPCIMV-UHFFFAOYSA-N
XLogP5.12
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.68
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2-methoxy-4-pyridin-3-ylphenyl)-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone with MolForge

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Related Compounds

[4-(4-methylnaphthalen-1-yl)phenyl]-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone
CID 10282559
[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone
CID 10211489
(2,4-dimethoxyphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 9228487
5-[4-(2-methoxyphenyl)benzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
CID 10279968
(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
5-[3-methoxy-4-(2-methylphenyl)benzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
CID 10143683
[4-(3-methoxy-4-pyridinyl)phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 162632308
(5-fluoro-2-methoxyphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 38029328
5-[4-(3-methoxyphenyl)-3-methylbenzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
CID 10209171
N-(pyridin-3-ylmethyl)-5-(4-pyrimidin-5-ylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
CID 15952868
5-[4-[2-(methoxymethyl)phenyl]benzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
CID 15952971
[4-(3,5-dimethoxyphenyl)piperazin-1-yl]-(4-phenyl-3-pyridinyl)methanone;hydrochloride
CID 11604587

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-4-pyridin-3-ylphenyl)-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone?
The IUPAC name of (2-methoxy-4-pyridin-3-ylphenyl)-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone (CID 10188570) is (2-methoxy-4-pyridin-3-ylphenyl)-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone.
What is the SMILES notation for (2-methoxy-4-pyridin-3-ylphenyl)-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone?
The canonical SMILES for (2-methoxy-4-pyridin-3-ylphenyl)-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone is COc1cc(-c2cccnc2)ccc1C(=O)N1Cc2ccc(C(=O)N3CCN(c4ccncc4)CC3)n2Cc2ccccc21.
What is the InChIKey of (2-methoxy-4-pyridin-3-ylphenyl)-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone?
The InChIKey is WRBAICKWAPCIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N6O3/c1-44-33-21-25(26-6-4-14-37-22-26)8-10-30(33)34(42)41-24-29-9-11-32(40(29)23-27-5-2-3-7-31(27)41)35(43)39-19-17-38(18-20-39)28-12-15-36-16-13-28/h2-16,21-22H,17-20,23-24H2,1H3.
What are the key properties of (2-methoxy-4-pyridin-3-ylphenyl)-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone?
(2-methoxy-4-pyridin-3-ylphenyl)-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone has a molecular weight of 584.68 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-4-pyridin-3-ylphenyl)-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone is sourced from PubChem (CID 10188570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).