N-[3-[2-[(dimethylamino)methyl]piperidin-1-yl]propyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide

C24H32N6O2 — CID 14210031

IUPACN-[3-[2-[(dimethylamino)methyl]piperidin-1-yl]propyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide
SMILESCN(C)CC1CCCCN1CCCNC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIInChI=1S/C24H32N6O2/c1-28(2)17-18-9-5-6-15-29(18)16-8-14-26-24(32)30-21-12-4-3-10-19(21)23(31)27-20-11-7-13-25-22(20)30/h3-4,7,10-13,18H,5-6,8-9,14-17H2,1-2H3,(H,26,32)(H,27,31)
InChIKeyAEQVSLIFDCWNGE-UHFFFAOYSA-N
MW436.56 g/mol
LogP3.30
Rot. Bonds6

About N-[3-[2-[(dimethylamino)methyl]piperidin-1-yl]propyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide

N-[3-[2-[(dimethylamino)methyl]piperidin-1-yl]propyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide (PubChem CID 14210031) has the molecular formula C24H32N6O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is N-[3-[2-[(dimethylamino)methyl]piperidin-1-yl]propyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[(dimethylamino)methyl]piperidin-1-yl]propyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide
PubChem CID14210031
Molecular FormulaC24H32N6O2
Molecular Weight436.56 g/mol
Exact Mass436.26
IUPAC NameN-[3-[2-[(dimethylamino)methyl]piperidin-1-yl]propyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide
SMILESCN(C)CC1CCCCN1CCCNC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIInChI=1S/C24H32N6O2/c1-28(2)17-18-9-5-6-15-29(18)16-8-14-26-24(32)30-21-12-4-3-10-19(21)23(31)27-20-11-7-13-25-22(20)30/h3-4,7,10-13,18H,5-6,8-9,14-17H2,1-2H3,(H,26,32)(H,27,31)
InChIKeyAEQVSLIFDCWNGE-UHFFFAOYSA-N
XLogP3.30
TPSA80.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.30
H-Bond Donors ≤ 52
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 N-[3-[2-[(dimethylamino)methyl]piperidin-1-yl]propyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide?
The IUPAC name of N-[3-[2-[(dimethylamino)methyl]piperidin-1-yl]propyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide (CID 14210031) is N-[3-[2-[(dimethylamino)methyl]piperidin-1-yl]propyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide.
What is the SMILES notation for N-[3-[2-[(dimethylamino)methyl]piperidin-1-yl]propyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide?
The canonical SMILES for N-[3-[2-[(dimethylamino)methyl]piperidin-1-yl]propyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide is CN(C)CC1CCCCN1CCCNC(=O)N1c2ccccc2C(=O)Nc2cccnc21.
What is the InChIKey of N-[3-[2-[(dimethylamino)methyl]piperidin-1-yl]propyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide?
The InChIKey is AEQVSLIFDCWNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O2/c1-28(2)17-18-9-5-6-15-29(18)16-8-14-26-24(32)30-21-12-4-3-10-19(21)23(31)27-20-11-7-13-25-22(20)30/h3-4,7,10-13,18H,5-6,8-9,14-17H2,1-2H3,(H,26,32)(H,27,31).
What are the key properties of N-[3-[2-[(dimethylamino)methyl]piperidin-1-yl]propyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide?
N-[3-[2-[(dimethylamino)methyl]piperidin-1-yl]propyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide has a molecular weight of 436.56 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(dimethylamino)methyl]piperidin-1-yl]propyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide is sourced from PubChem (CID 14210031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).