N-ethyl-N-[4-[1-[2-oxo-2-(6-oxo-4a,5-dihydro-2H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]cyclopropanecarboxamide

C29H39N5O3 — CID 57289734

IUPACN-ethyl-N-[4-[1-[2-oxo-2-(6-oxo-4a,5-dihydro-2H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]cyclopropanecarboxamide
SMILESCCN(CCCCC1CCN(CC(=O)N2C3=NCC=CC3NC(=O)c3ccccc32)CC1)C(=O)C1CC1
InChIInChI=1S/C29H39N5O3/c1-2-33(29(37)22-12-13-22)17-6-5-8-21-14-18-32(19-15-21)20-26(35)34-25-11-4-3-9-23(25)28(36)31-24-10-7-16-30-27(24)34/h3-4,7,9-11,21-22,24H,2,5-6,8,12-20H2,1H3,(H,31,36)
InChIKeyQQJGVSXTQGKUQB-UHFFFAOYSA-N
MW505.66 g/mol
LogP3.24
Rot. Bonds9

About N-ethyl-N-[4-[1-[2-oxo-2-(6-oxo-4a,5-dihydro-2H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]cyclopropanecarboxamide

N-ethyl-N-[4-[1-[2-oxo-2-(6-oxo-4a,5-dihydro-2H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]cyclopropanecarboxamide (PubChem CID 57289734) has the molecular formula C29H39N5O3 and a molecular weight of 505.66 g/mol. Its IUPAC name is N-ethyl-N-[4-[1-[2-oxo-2-(6-oxo-4a,5-dihydro-2H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-ethyl-N-[4-[1-[2-oxo-2-(6-oxo-4a,5-dihydro-2H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]cyclopropanecarboxamide
PubChem CID57289734
Molecular FormulaC29H39N5O3
Molecular Weight505.66 g/mol
Exact Mass505.31
IUPAC NameN-ethyl-N-[4-[1-[2-oxo-2-(6-oxo-4a,5-dihydro-2H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]cyclopropanecarboxamide
SMILESCCN(CCCCC1CCN(CC(=O)N2C3=NCC=CC3NC(=O)c3ccccc32)CC1)C(=O)C1CC1
InChIInChI=1S/C29H39N5O3/c1-2-33(29(37)22-12-13-22)17-6-5-8-21-14-18-32(19-15-21)20-26(35)34-25-11-4-3-9-23(25)28(36)31-24-10-7-16-30-27(24)34/h3-4,7,9-11,21-22,24H,2,5-6,8,12-20H2,1H3,(H,31,36)
InChIKeyQQJGVSXTQGKUQB-UHFFFAOYSA-N
XLogP3.24
TPSA85.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[4-[1-[2-oxo-2-(6-oxo-4a,5-dihydro-2H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]cyclopropanecarboxamide?
The IUPAC name of N-ethyl-N-[4-[1-[2-oxo-2-(6-oxo-4a,5-dihydro-2H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]cyclopropanecarboxamide (CID 57289734) is N-ethyl-N-[4-[1-[2-oxo-2-(6-oxo-4a,5-dihydro-2H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]cyclopropanecarboxamide.
What is the SMILES notation for N-ethyl-N-[4-[1-[2-oxo-2-(6-oxo-4a,5-dihydro-2H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]cyclopropanecarboxamide?
The canonical SMILES for N-ethyl-N-[4-[1-[2-oxo-2-(6-oxo-4a,5-dihydro-2H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]cyclopropanecarboxamide is CCN(CCCCC1CCN(CC(=O)N2C3=NCC=CC3NC(=O)c3ccccc32)CC1)C(=O)C1CC1.
What is the InChIKey of N-ethyl-N-[4-[1-[2-oxo-2-(6-oxo-4a,5-dihydro-2H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]cyclopropanecarboxamide?
The InChIKey is QQJGVSXTQGKUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O3/c1-2-33(29(37)22-12-13-22)17-6-5-8-21-14-18-32(19-15-21)20-26(35)34-25-11-4-3-9-23(25)28(36)31-24-10-7-16-30-27(24)34/h3-4,7,9-11,21-22,24H,2,5-6,8,12-20H2,1H3,(H,31,36).
What are the key properties of N-ethyl-N-[4-[1-[2-oxo-2-(6-oxo-4a,5-dihydro-2H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]cyclopropanecarboxamide?
N-ethyl-N-[4-[1-[2-oxo-2-(6-oxo-4a,5-dihydro-2H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]cyclopropanecarboxamide has a molecular weight of 505.66 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[4-[1-[2-oxo-2-(6-oxo-4a,5-dihydro-2H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]cyclopropanecarboxamide is sourced from PubChem (CID 57289734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).