N-[3-chloro-4-[9-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride

C43H44Cl2N6O3 — CID 45265425

IUPACN-[3-chloro-4-[9-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride
SMILESCN1CCN(C2CCN(C(=O)c3ccc4n3Cc3ccccc3N(C(=O)c3ccc(NC(=O)c5ccccc5-c5ccccc5)cc3Cl)C4)CC2)CC1.Cl
InChIInChI=1S/C43H43ClN6O3.ClH/c1-46-23-25-47(26-24-46)33-19-21-48(22-20-33)43(53)40-18-16-34-29-50(39-14-8-5-11-31(39)28-49(34)40)42(52)37-17-15-32(27-38(37)44)45-41(51)36-13-7-6-12-35(36)30-9-3-2-4-10-30;/h2-18,27,33H,19-26,28-29H2,1H3,(H,45,51);1H
InChIKeyHUYUOOHQFPLIEG-UHFFFAOYSA-N
MW763.77 g/mol
LogP7.54
Rot. Bonds6

About N-[3-chloro-4-[9-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride

N-[3-chloro-4-[9-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride (PubChem CID 45265425) has the molecular formula C43H44Cl2N6O3 and a molecular weight of 763.77 g/mol. Its IUPAC name is N-[3-chloro-4-[9-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[3-chloro-4-[9-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride
PubChem CID45265425
Molecular FormulaC43H44Cl2N6O3
Molecular Weight763.77 g/mol
Exact Mass762.29
IUPAC NameN-[3-chloro-4-[9-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride
SMILESCN1CCN(C2CCN(C(=O)c3ccc4n3Cc3ccccc3N(C(=O)c3ccc(NC(=O)c5ccccc5-c5ccccc5)cc3Cl)C4)CC2)CC1.Cl
InChIInChI=1S/C43H43ClN6O3.ClH/c1-46-23-25-47(26-24-46)33-19-21-48(22-20-33)43(53)40-18-16-34-29-50(39-14-8-5-11-31(39)28-49(34)40)42(52)37-17-15-32(27-38(37)44)45-41(51)36-13-7-6-12-35(36)30-9-3-2-4-10-30;/h2-18,27,33H,19-26,28-29H2,1H3,(H,45,51);1H
InChIKeyHUYUOOHQFPLIEG-UHFFFAOYSA-N
XLogP7.54
TPSA81.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.77
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[3-chloro-4-[9-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride with MolForge

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Related Compounds

N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-phenylbenzamide
CID 10459252
N-[4-[(4aS)-1,2,4,4a,5,11-hexahydro-[1,4]thiazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-2-phenylbenzamide;hydrochloride
CID 45264951
N-[3-chloro-4-(4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-1-carbonyl)phenyl]-2-phenylbenzamide
CID 91077102
(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
2,4-dichloro-N-[4-[9-(2,2,2-trifluoroacetyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]benzamide
CID 139660674
2-chloro-N-[4-[9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-3-methylphenyl]-4-fluorobenzamide
CID 19957177
2-[2-[4-[9-(2-aminoethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-3-chlorophenyl]phenyl]benzoic acid
CID 18917516
N-[3-chloro-4-(5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
CID 19608146
2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carbonyl)-5-[(2-phenylbenzoyl)amino]benzoic acid
CID 142567405
N-[4-(6,11-dihydrobenzo[c][1]benzazepine-5-carbonyl)-3-methylphenyl]-2-pyridin-3-ylbenzamide
CID 22099878
N-[3-chloro-4-(5-methylidene-3,4-dihydro-2H-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
CID 19607836
N-[3-chloro-4-(5-hydroxy-6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
CID 19608046

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[9-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride?
The IUPAC name of N-[3-chloro-4-[9-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride (CID 45265425) is N-[3-chloro-4-[9-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride.
What is the SMILES notation for N-[3-chloro-4-[9-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride?
The canonical SMILES for N-[3-chloro-4-[9-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride is CN1CCN(C2CCN(C(=O)c3ccc4n3Cc3ccccc3N(C(=O)c3ccc(NC(=O)c5ccccc5-c5ccccc5)cc3Cl)C4)CC2)CC1.Cl.
What is the InChIKey of N-[3-chloro-4-[9-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride?
The InChIKey is HUYUOOHQFPLIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43ClN6O3.ClH/c1-46-23-25-47(26-24-46)33-19-21-48(22-20-33)43(53)40-18-16-34-29-50(39-14-8-5-11-31(39)28-49(34)40)42(52)37-17-15-32(27-38(37)44)45-41(51)36-13-7-6-12-35(36)30-9-3-2-4-10-30;/h2-18,27,33H,19-26,28-29H2,1H3,(H,45,51);1H.
What are the key properties of N-[3-chloro-4-[9-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride?
N-[3-chloro-4-[9-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride has a molecular weight of 763.77 g/mol, XLogP of 7.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[9-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide;hydrochloride is sourced from PubChem (CID 45265425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).