2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide

C28H29N5O5 — CID 10029498

IUPAC2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESCOc1cc(-c2ccc3c(c2)Nc2ccc(CC(=O)NCCN4CCCC4)cc2NC3=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C28H29N5O5/c1-38-26-17-20(6-9-25(26)33(36)37)19-5-7-21-23(16-19)30-22-8-4-18(14-24(22)31-28(21)35)15-27(34)29-10-13-32-11-2-3-12-32/h4-9,14,16-17,30H,2-3,10-13,15H2,1H3,(H,29,34)(H,31,35)
InChIKeyABKZEOKAVGRIHT-UHFFFAOYSA-N
MW515.57 g/mol
LogP4.33
Rot. Bonds8

About 2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide

2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide (PubChem CID 10029498) has the molecular formula C28H29N5O5 and a molecular weight of 515.57 g/mol. Its IUPAC name is 2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
PubChem CID10029498
Molecular FormulaC28H29N5O5
Molecular Weight515.57 g/mol
Exact Mass515.22
IUPAC Name2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESCOc1cc(-c2ccc3c(c2)Nc2ccc(CC(=O)NCCN4CCCC4)cc2NC3=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C28H29N5O5/c1-38-26-17-20(6-9-25(26)33(36)37)19-5-7-21-23(16-19)30-22-8-4-18(14-24(22)31-28(21)35)15-27(34)29-10-13-32-11-2-3-12-32/h4-9,14,16-17,30H,2-3,10-13,15H2,1H3,(H,29,34)(H,31,35)
InChIKeyABKZEOKAVGRIHT-UHFFFAOYSA-N
XLogP4.33
TPSA125.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The IUPAC name of 2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide (CID 10029498) is 2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide.
What is the SMILES notation for 2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The canonical SMILES for 2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide is COc1cc(-c2ccc3c(c2)Nc2ccc(CC(=O)NCCN4CCCC4)cc2NC3=O)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The InChIKey is ABKZEOKAVGRIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O5/c1-38-26-17-20(6-9-25(26)33(36)37)19-5-7-21-23(16-19)30-22-8-4-18(14-24(22)31-28(21)35)15-27(34)29-10-13-32-11-2-3-12-32/h4-9,14,16-17,30H,2-3,10-13,15H2,1H3,(H,29,34)(H,31,35).
What are the key properties of 2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?
2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide has a molecular weight of 515.57 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide is sourced from PubChem (CID 10029498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).