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

C35H37N5O2 — CID 10209752

IUPAC(4-cyclohexylphenyl)-[9-(4-pyridin-2-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone
SMILESO=C(c1ccc2n1Cc1ccccc1N(C(=O)c1ccc(C3CCCCC3)cc1)C2)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C35H37N5O2/c41-34(28-15-13-27(14-16-28)26-8-2-1-3-9-26)40-25-30-17-18-32(39(30)24-29-10-4-5-11-31(29)40)35(42)38-22-20-37(21-23-38)33-12-6-7-19-36-33/h4-7,10-19,26H,1-3,8-9,20-25H2
InChIKeySLTCRZMQMRSRME-UHFFFAOYSA-N
MW559.71 g/mol
LogP6.10
Rot. Bonds4

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

(4-cyclohexylphenyl)-[9-(4-pyridin-2-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone (PubChem CID 10209752) has the molecular formula C35H37N5O2 and a molecular weight of 559.71 g/mol. Its IUPAC name is (4-cyclohexylphenyl)-[9-(4-pyridin-2-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone.

Molecular Properties

Compound Name(4-cyclohexylphenyl)-[9-(4-pyridin-2-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone
PubChem CID10209752
Molecular FormulaC35H37N5O2
Molecular Weight559.71 g/mol
Exact Mass559.29
IUPAC Name(4-cyclohexylphenyl)-[9-(4-pyridin-2-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone
SMILESO=C(c1ccc2n1Cc1ccccc1N(C(=O)c1ccc(C3CCCCC3)cc1)C2)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C35H37N5O2/c41-34(28-15-13-27(14-16-28)26-8-2-1-3-9-26)40-25-30-17-18-32(39(30)24-29-10-4-5-11-31(29)40)35(42)38-22-20-37(21-23-38)33-12-6-7-19-36-33/h4-7,10-19,26H,1-3,8-9,20-25H2
InChIKeySLTCRZMQMRSRME-UHFFFAOYSA-N
XLogP6.10
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.71
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]ethanone
CID 10295173
(Z)-1-[5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]-3-(dimethylamino)prop-2-en-1-one
CID 10162119
[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
[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 46355301
[2-(azepan-1-yl)-4-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109174556
(4-cyclohexylphenyl)-pyrrolidin-1-ylmethanone
CID 78791688
5-(6-naphthalen-1-ylpyridine-3-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid
CID 139999012
N-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]acetamide
CID 18166383
1-[4-(4-cyclohexylbenzoyl)piperazin-1-yl]ethanone
CID 110761379
(4-cyclohexylphenyl)-[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methanone
CID 68777898
3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzoic acid
CID 82183749
(2-cyclopentyl-4-methyl-1,3-thiazol-5-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 126776733

Frequently Asked Questions

What is the IUPAC name of (4-cyclohexylphenyl)-[9-(4-pyridin-2-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone?
The IUPAC name of (4-cyclohexylphenyl)-[9-(4-pyridin-2-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone (CID 10209752) is (4-cyclohexylphenyl)-[9-(4-pyridin-2-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone.
What is the SMILES notation for (4-cyclohexylphenyl)-[9-(4-pyridin-2-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone?
The canonical SMILES for (4-cyclohexylphenyl)-[9-(4-pyridin-2-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone is O=C(c1ccc2n1Cc1ccccc1N(C(=O)c1ccc(C3CCCCC3)cc1)C2)N1CCN(c2ccccn2)CC1.
What is the InChIKey of (4-cyclohexylphenyl)-[9-(4-pyridin-2-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone?
The InChIKey is SLTCRZMQMRSRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O2/c41-34(28-15-13-27(14-16-28)26-8-2-1-3-9-26)40-25-30-17-18-32(39(30)24-29-10-4-5-11-31(29)40)35(42)38-22-20-37(21-23-38)33-12-6-7-19-36-33/h4-7,10-19,26H,1-3,8-9,20-25H2.
What are the key properties of (4-cyclohexylphenyl)-[9-(4-pyridin-2-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone?
(4-cyclohexylphenyl)-[9-(4-pyridin-2-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone has a molecular weight of 559.71 g/mol, XLogP of 6.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexylphenyl)-[9-(4-pyridin-2-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone is sourced from PubChem (CID 10209752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).