5-[4-(cyclohexen-1-yl)-3-methylbenzoyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide

C34H40N4O2 — CID 10208957

IUPAC5-[4-(cyclohexen-1-yl)-3-methylbenzoyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
SMILESCc1cc(C(=O)N2Cc3ccc(C(=O)NCCC4CCCN4C)n3Cc3ccccc32)ccc1C1=CCCCC1
InChIInChI=1S/C34H40N4O2/c1-24-21-26(14-16-30(24)25-9-4-3-5-10-25)34(40)38-23-29-15-17-32(37(29)22-27-11-6-7-13-31(27)38)33(39)35-19-18-28-12-8-20-36(28)2/h6-7,9,11,13-17,21,28H,3-5,8,10,12,18-20,22-23H2,1-2H3,(H,35,39)
InChIKeyIUWPAQQPOREZPG-UHFFFAOYSA-N
MW536.72 g/mol
LogP6.18
Rot. Bonds6

About 5-[4-(cyclohexen-1-yl)-3-methylbenzoyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide

5-[4-(cyclohexen-1-yl)-3-methylbenzoyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide (PubChem CID 10208957) has the molecular formula C34H40N4O2 and a molecular weight of 536.72 g/mol. Its IUPAC name is 5-[4-(cyclohexen-1-yl)-3-methylbenzoyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide.

Molecular Properties

Compound Name5-[4-(cyclohexen-1-yl)-3-methylbenzoyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
PubChem CID10208957
Molecular FormulaC34H40N4O2
Molecular Weight536.72 g/mol
Exact Mass536.32
IUPAC Name5-[4-(cyclohexen-1-yl)-3-methylbenzoyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
SMILESCc1cc(C(=O)N2Cc3ccc(C(=O)NCCC4CCCN4C)n3Cc3ccccc32)ccc1C1=CCCCC1
InChIInChI=1S/C34H40N4O2/c1-24-21-26(14-16-30(24)25-9-4-3-5-10-25)34(40)38-23-29-15-17-32(37(29)22-27-11-6-7-13-31(27)38)33(39)35-19-18-28-12-8-20-36(28)2/h6-7,9,11,13-17,21,28H,3-5,8,10,12,18-20,22-23H2,1-2H3,(H,35,39)
InChIKeyIUWPAQQPOREZPG-UHFFFAOYSA-N
XLogP6.18
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.72
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[4-(cyclohexen-1-yl)-3-methylbenzoyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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-[4-(cyclohexen-1-yl)-3-methylbenzoyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?
The IUPAC name of 5-[4-(cyclohexen-1-yl)-3-methylbenzoyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide (CID 10208957) is 5-[4-(cyclohexen-1-yl)-3-methylbenzoyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide.
What is the SMILES notation for 5-[4-(cyclohexen-1-yl)-3-methylbenzoyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?
The canonical SMILES for 5-[4-(cyclohexen-1-yl)-3-methylbenzoyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide is Cc1cc(C(=O)N2Cc3ccc(C(=O)NCCC4CCCN4C)n3Cc3ccccc32)ccc1C1=CCCCC1.
What is the InChIKey of 5-[4-(cyclohexen-1-yl)-3-methylbenzoyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?
The InChIKey is IUWPAQQPOREZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O2/c1-24-21-26(14-16-30(24)25-9-4-3-5-10-25)34(40)38-23-29-15-17-32(37(29)22-27-11-6-7-13-31(27)38)33(39)35-19-18-28-12-8-20-36(28)2/h6-7,9,11,13-17,21,28H,3-5,8,10,12,18-20,22-23H2,1-2H3,(H,35,39).
What are the key properties of 5-[4-(cyclohexen-1-yl)-3-methylbenzoyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?
5-[4-(cyclohexen-1-yl)-3-methylbenzoyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide has a molecular weight of 536.72 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(cyclohexen-1-yl)-3-methylbenzoyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide is sourced from PubChem (CID 10208957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).