N-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-3,4,5-trimethoxybenzamide

C28H26N4O5 — CID 18917509

IUPACN-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)cn2)cc(OC)c1OC
InChIInChI=1S/C28H26N4O5/c1-35-23-13-20(14-24(36-2)26(23)37-3)27(33)30-25-11-10-18(15-29-25)28(34)32-17-21-8-6-12-31(21)16-19-7-4-5-9-22(19)32/h4-15H,16-17H2,1-3H3,(H,29,30,33)
InChIKeyFANVPLDNXWLTSP-UHFFFAOYSA-N
MW498.54 g/mol
LogP4.37
Rot. Bonds6

About N-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-3,4,5-trimethoxybenzamide

N-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-3,4,5-trimethoxybenzamide (PubChem CID 18917509) has the molecular formula C28H26N4O5 and a molecular weight of 498.54 g/mol. Its IUPAC name is N-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-3,4,5-trimethoxybenzamide
PubChem CID18917509
Molecular FormulaC28H26N4O5
Molecular Weight498.54 g/mol
Exact Mass498.19
IUPAC NameN-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)cn2)cc(OC)c1OC
InChIInChI=1S/C28H26N4O5/c1-35-23-13-20(14-24(36-2)26(23)37-3)27(33)30-25-11-10-18(15-29-25)28(34)32-17-21-8-6-12-31(21)16-19-7-4-5-9-22(19)32/h4-15H,16-17H2,1-3H3,(H,29,30,33)
InChIKeyFANVPLDNXWLTSP-UHFFFAOYSA-N
XLogP4.37
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-3,4,5-trimethoxybenzamide with MolForge

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Related Compounds

(4-bromophenyl)-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone
CID 22219706
6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(4-methylphenoxy)phenyl]methanone
CID 22405326
N-[5-(4,10-dihydropyrazolo[5,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-2-phenylbenzamide
CID 21462557
N-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-N-[2-(dimethylamino)ethyl]-5-fluoro-2-methylbenzamide
CID 18917522
N-(5-chloro-2-pyridinyl)-3,4,5-trimethoxybenzamide
CID 673854
(3-bromophenyl)-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone
CID 68687834
6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2,6-dimethylphenyl)-3-methylphenyl]methanone
CID 68702076
N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-3-methylthiophene-2-carboxamide
CID 15340667
N-phenyl-6-(3,4,5-trimethoxyanilino)pyridine-3-carboxamide
CID 109162123
6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid
CID 91589505
N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-3,4-dimethoxybenzamide
CID 113028102
3-chloro-N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]thiophene-2-carboxamide
CID 70344713

Frequently Asked Questions

What is the IUPAC name of N-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-3,4,5-trimethoxybenzamide (CID 18917509) is N-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)Nc2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)cn2)cc(OC)c1OC.
What is the InChIKey of N-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-3,4,5-trimethoxybenzamide?
The InChIKey is FANVPLDNXWLTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O5/c1-35-23-13-20(14-24(36-2)26(23)37-3)27(33)30-25-11-10-18(15-29-25)28(34)32-17-21-8-6-12-31(21)16-19-7-4-5-9-22(19)32/h4-15H,16-17H2,1-3H3,(H,29,30,33).
What are the key properties of N-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-3,4,5-trimethoxybenzamide?
N-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-3,4,5-trimethoxybenzamide has a molecular weight of 498.54 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 18917509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).