6-oxo-9-(2-oxo-1H-pyridin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide

C26H27N5O3 — CID 45272086

IUPAC6-oxo-9-(2-oxo-1H-pyridin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
SMILESO=C(NCCCN1CCCC1)c1ccc2c(c1)NC(=O)c1ccc(-c3cc[nH]c(=O)c3)cc1N2
InChIInChI=1S/C26H27N5O3/c32-24-16-18(8-10-27-24)17-4-6-20-22(14-17)29-21-7-5-19(15-23(21)30-26(20)34)25(33)28-9-3-13-31-11-1-2-12-31/h4-8,10,14-16,29H,1-3,9,11-13H2,(H,27,32)(H,28,33)(H,30,34)
InChIKeySSHMVHIWYXYYDN-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.57
Rot. Bonds6

About 6-oxo-9-(2-oxo-1H-pyridin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide

6-oxo-9-(2-oxo-1H-pyridin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide (PubChem CID 45272086) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 6-oxo-9-(2-oxo-1H-pyridin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name6-oxo-9-(2-oxo-1H-pyridin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
PubChem CID45272086
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name6-oxo-9-(2-oxo-1H-pyridin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
SMILESO=C(NCCCN1CCCC1)c1ccc2c(c1)NC(=O)c1ccc(-c3cc[nH]c(=O)c3)cc1N2
InChIInChI=1S/C26H27N5O3/c32-24-16-18(8-10-27-24)17-4-6-20-22(14-17)29-21-7-5-19(15-23(21)30-26(20)34)25(33)28-9-3-13-31-11-1-2-12-31/h4-8,10,14-16,29H,1-3,9,11-13H2,(H,27,32)(H,28,33)(H,30,34)
InChIKeySSHMVHIWYXYYDN-UHFFFAOYSA-N
XLogP3.57
TPSA106.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-9-(2-oxo-1H-pyridin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide?
The IUPAC name of 6-oxo-9-(2-oxo-1H-pyridin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide (CID 45272086) is 6-oxo-9-(2-oxo-1H-pyridin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide.
What is the SMILES notation for 6-oxo-9-(2-oxo-1H-pyridin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide?
The canonical SMILES for 6-oxo-9-(2-oxo-1H-pyridin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide is O=C(NCCCN1CCCC1)c1ccc2c(c1)NC(=O)c1ccc(-c3cc[nH]c(=O)c3)cc1N2.
What is the InChIKey of 6-oxo-9-(2-oxo-1H-pyridin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide?
The InChIKey is SSHMVHIWYXYYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c32-24-16-18(8-10-27-24)17-4-6-20-22(14-17)29-21-7-5-19(15-23(21)30-26(20)34)25(33)28-9-3-13-31-11-1-2-12-31/h4-8,10,14-16,29H,1-3,9,11-13H2,(H,27,32)(H,28,33)(H,30,34).
What are the key properties of 6-oxo-9-(2-oxo-1H-pyridin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide?
6-oxo-9-(2-oxo-1H-pyridin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 3.57, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-9-(2-oxo-1H-pyridin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide is sourced from PubChem (CID 45272086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).