11-[2-[2-[4-(diethylamino)butyl]piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one

C27H37N5O2 — CID 14374298

IUPAC11-[2-[2-[4-(diethylamino)butyl]piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESCCN(CC)CCCCC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIInChI=1S/C27H37N5O2/c1-3-30(4-2)18-9-7-12-21-13-8-10-19-31(21)20-25(33)32-24-16-6-5-14-22(24)27(34)29-23-15-11-17-28-26(23)32/h5-6,11,14-17,21H,3-4,7-10,12-13,18-20H2,1-2H3,(H,29,34)
InChIKeyCHWSHAVCKSPLAU-UHFFFAOYSA-N
MW463.63 g/mol
LogP4.68
Rot. Bonds9

About 11-[2-[2-[4-(diethylamino)butyl]piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one

11-[2-[2-[4-(diethylamino)butyl]piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (PubChem CID 14374298) has the molecular formula C27H37N5O2 and a molecular weight of 463.63 g/mol. Its IUPAC name is 11-[2-[2-[4-(diethylamino)butyl]piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name11-[2-[2-[4-(diethylamino)butyl]piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
PubChem CID14374298
Molecular FormulaC27H37N5O2
Molecular Weight463.63 g/mol
Exact Mass463.29
IUPAC Name11-[2-[2-[4-(diethylamino)butyl]piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESCCN(CC)CCCCC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIInChI=1S/C27H37N5O2/c1-3-30(4-2)18-9-7-12-21-13-8-10-19-31(21)20-25(33)32-24-16-6-5-14-22(24)27(34)29-23-15-11-17-28-26(23)32/h5-6,11,14-17,21H,3-4,7-10,12-13,18-20H2,1-2H3,(H,29,34)
InChIKeyCHWSHAVCKSPLAU-UHFFFAOYSA-N
XLogP4.68
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

11-[2-[2-[(butan-2-ylamino)methyl]piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 70475556
10-bromo-11-[2-[2-(diethylaminomethyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 22156753
11-[2-[2-(1-ethylpyrrolidin-2-yl)ethylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride
CID 67931471
11-[2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride
CID 19827746
9-chloro-11-[2-[2-[[ethyl(methyl)amino]methyl]azepan-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 70357673
11-[2-[2-[3-(diethylamino)propyl-methylamino]ethyl]piperidine-1-carbonyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one
CID 15057340
11-[6-[cyclohexyl(methyl)amino]hexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 15924290
11-[2-[ethyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]acetyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one
CID 14674792
N-[3-[2-[(dimethylamino)methyl]piperidin-1-yl]propyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide
CID 14210031
N-methyl-N-[3-[1-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperidin-3-yl]propyl]benzamide
CID 14374305
N,N-diethyl-1-[3-[1-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperidin-3-yl]propyl]piperidine-3-carboxamide
CID 19804226
11-[2-[3-(3-piperidin-1-ylpropyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 14374306

Frequently Asked Questions

What is the IUPAC name of 11-[2-[2-[4-(diethylamino)butyl]piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The IUPAC name of 11-[2-[2-[4-(diethylamino)butyl]piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (CID 14374298) is 11-[2-[2-[4-(diethylamino)butyl]piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 11-[2-[2-[4-(diethylamino)butyl]piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 11-[2-[2-[4-(diethylamino)butyl]piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is CCN(CC)CCCCC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21.
What is the InChIKey of 11-[2-[2-[4-(diethylamino)butyl]piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The InChIKey is CHWSHAVCKSPLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O2/c1-3-30(4-2)18-9-7-12-21-13-8-10-19-31(21)20-25(33)32-24-16-6-5-14-22(24)27(34)29-23-15-11-17-28-26(23)32/h5-6,11,14-17,21H,3-4,7-10,12-13,18-20H2,1-2H3,(H,29,34).
What are the key properties of 11-[2-[2-[4-(diethylamino)butyl]piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
11-[2-[2-[4-(diethylamino)butyl]piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one has a molecular weight of 463.63 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-[2-[4-(diethylamino)butyl]piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 14374298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).