5-(2-methoxy-4-naphthalen-1-ylbenzoyl)-N-(2-pyridin-2-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide

C38H32N4O3 — CID 10210628

IUPAC5-(2-methoxy-4-naphthalen-1-ylbenzoyl)-N-(2-pyridin-2-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
SMILESCOc1cc(-c2cccc3ccccc23)ccc1C(=O)N1Cc2ccc(C(=O)NCCc3ccccn3)n2Cc2ccccc21
InChIInChI=1S/C38H32N4O3/c1-45-36-23-27(32-14-8-11-26-9-2-4-13-31(26)32)16-18-33(36)38(44)42-25-30-17-19-35(41(30)24-28-10-3-5-15-34(28)42)37(43)40-22-20-29-12-6-7-21-39-29/h2-19,21,23H,20,22,24-25H2,1H3,(H,40,43)
InChIKeyINYCKOXHOGTWKI-UHFFFAOYSA-N
MW592.70 g/mol
LogP6.89
Rot. Bonds7

About 5-(2-methoxy-4-naphthalen-1-ylbenzoyl)-N-(2-pyridin-2-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide

5-(2-methoxy-4-naphthalen-1-ylbenzoyl)-N-(2-pyridin-2-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide (PubChem CID 10210628) has the molecular formula C38H32N4O3 and a molecular weight of 592.70 g/mol. Its IUPAC name is 5-(2-methoxy-4-naphthalen-1-ylbenzoyl)-N-(2-pyridin-2-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide.

Molecular Properties

Compound Name5-(2-methoxy-4-naphthalen-1-ylbenzoyl)-N-(2-pyridin-2-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
PubChem CID10210628
Molecular FormulaC38H32N4O3
Molecular Weight592.70 g/mol
Exact Mass592.25
IUPAC Name5-(2-methoxy-4-naphthalen-1-ylbenzoyl)-N-(2-pyridin-2-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
SMILESCOc1cc(-c2cccc3ccccc23)ccc1C(=O)N1Cc2ccc(C(=O)NCCc3ccccn3)n2Cc2ccccc21
InChIInChI=1S/C38H32N4O3/c1-45-36-23-27(32-14-8-11-26-9-2-4-13-31(26)32)16-18-33(36)38(44)42-25-30-17-19-35(41(30)24-28-10-3-5-15-34(28)42)37(43)40-22-20-29-12-6-7-21-39-29/h2-19,21,23H,20,22,24-25H2,1H3,(H,40,43)
InChIKeyINYCKOXHOGTWKI-UHFFFAOYSA-N
XLogP6.89
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.70
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(2-methoxy-4-naphthalen-1-ylbenzoyl)-N-(2-pyridin-2-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxy-4-naphthalen-1-ylbenzoyl)-N-(2-pyridin-2-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?
The IUPAC name of 5-(2-methoxy-4-naphthalen-1-ylbenzoyl)-N-(2-pyridin-2-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide (CID 10210628) is 5-(2-methoxy-4-naphthalen-1-ylbenzoyl)-N-(2-pyridin-2-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide.
What is the SMILES notation for 5-(2-methoxy-4-naphthalen-1-ylbenzoyl)-N-(2-pyridin-2-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?
The canonical SMILES for 5-(2-methoxy-4-naphthalen-1-ylbenzoyl)-N-(2-pyridin-2-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide is COc1cc(-c2cccc3ccccc23)ccc1C(=O)N1Cc2ccc(C(=O)NCCc3ccccn3)n2Cc2ccccc21.
What is the InChIKey of 5-(2-methoxy-4-naphthalen-1-ylbenzoyl)-N-(2-pyridin-2-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?
The InChIKey is INYCKOXHOGTWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N4O3/c1-45-36-23-27(32-14-8-11-26-9-2-4-13-31(26)32)16-18-33(36)38(44)42-25-30-17-19-35(41(30)24-28-10-3-5-15-34(28)42)37(43)40-22-20-29-12-6-7-21-39-29/h2-19,21,23H,20,22,24-25H2,1H3,(H,40,43).
What are the key properties of 5-(2-methoxy-4-naphthalen-1-ylbenzoyl)-N-(2-pyridin-2-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?
5-(2-methoxy-4-naphthalen-1-ylbenzoyl)-N-(2-pyridin-2-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide has a molecular weight of 592.70 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxy-4-naphthalen-1-ylbenzoyl)-N-(2-pyridin-2-ylethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide is sourced from PubChem (CID 10210628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).