N-[2-(2-methylpiperidin-1-yl)ethyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide;N-propylpropan-1-amine

C27H40N6O2 — CID 68865614

IUPACN-[2-(2-methylpiperidin-1-yl)ethyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide;N-propylpropan-1-amine
SMILESCC1CCCCN1CCNC(=O)N1c2ccccc2C(=O)Nc2cccnc21.CCCNCCC
InChIInChI=1S/C21H25N5O2.C6H15N/c1-15-7-4-5-13-25(15)14-12-23-21(28)26-18-10-3-2-8-16(18)20(27)24-17-9-6-11-22-19(17)26;1-3-5-7-6-4-2/h2-3,6,8-11,15H,4-5,7,12-14H2,1H3,(H,23,28)(H,24,27);7H,3-6H2,1-2H3
InChIKeyBIFNRPFMTDPPFY-UHFFFAOYSA-N
MW480.66 g/mol
LogP4.77
Rot. Bonds7

About N-[2-(2-methylpiperidin-1-yl)ethyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide;N-propylpropan-1-amine

N-[2-(2-methylpiperidin-1-yl)ethyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide;N-propylpropan-1-amine (PubChem CID 68865614) has the molecular formula C27H40N6O2 and a molecular weight of 480.66 g/mol. Its IUPAC name is N-[2-(2-methylpiperidin-1-yl)ethyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide;N-propylpropan-1-amine.

Molecular Properties

Compound NameN-[2-(2-methylpiperidin-1-yl)ethyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide;N-propylpropan-1-amine
PubChem CID68865614
Molecular FormulaC27H40N6O2
Molecular Weight480.66 g/mol
Exact Mass480.32
IUPAC NameN-[2-(2-methylpiperidin-1-yl)ethyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide;N-propylpropan-1-amine
SMILESCC1CCCCN1CCNC(=O)N1c2ccccc2C(=O)Nc2cccnc21.CCCNCCC
InChIInChI=1S/C21H25N5O2.C6H15N/c1-15-7-4-5-13-25(15)14-12-23-21(28)26-18-10-3-2-8-16(18)20(27)24-17-9-6-11-22-19(17)26;1-3-5-7-6-4-2/h2-3,6,8-11,15H,4-5,7,12-14H2,1H3,(H,23,28)(H,24,27);7H,3-6H2,1-2H3
InChIKeyBIFNRPFMTDPPFY-UHFFFAOYSA-N
XLogP4.77
TPSA89.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.66
LogP ≤ 54.77
H-Bond Donors ≤ 53
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-[2-(2-methylpiperidin-1-yl)ethyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide;N-propylpropan-1-amine?
The IUPAC name of N-[2-(2-methylpiperidin-1-yl)ethyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide;N-propylpropan-1-amine (CID 68865614) is N-[2-(2-methylpiperidin-1-yl)ethyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide;N-propylpropan-1-amine.
What is the SMILES notation for N-[2-(2-methylpiperidin-1-yl)ethyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide;N-propylpropan-1-amine?
The canonical SMILES for N-[2-(2-methylpiperidin-1-yl)ethyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide;N-propylpropan-1-amine is CC1CCCCN1CCNC(=O)N1c2ccccc2C(=O)Nc2cccnc21.CCCNCCC.
What is the InChIKey of N-[2-(2-methylpiperidin-1-yl)ethyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide;N-propylpropan-1-amine?
The InChIKey is BIFNRPFMTDPPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2.C6H15N/c1-15-7-4-5-13-25(15)14-12-23-21(28)26-18-10-3-2-8-16(18)20(27)24-17-9-6-11-22-19(17)26;1-3-5-7-6-4-2/h2-3,6,8-11,15H,4-5,7,12-14H2,1H3,(H,23,28)(H,24,27);7H,3-6H2,1-2H3.
What are the key properties of N-[2-(2-methylpiperidin-1-yl)ethyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide;N-propylpropan-1-amine?
N-[2-(2-methylpiperidin-1-yl)ethyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide;N-propylpropan-1-amine has a molecular weight of 480.66 g/mol, XLogP of 4.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylpiperidin-1-yl)ethyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide;N-propylpropan-1-amine is sourced from PubChem (CID 68865614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).