N-[2-[4-[3-(diethylamino)propyl]piperidin-1-yl]ethyl]-9-methyl-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide

C28H40N6O2 — CID 14210072

IUPACN-[2-[4-[3-(diethylamino)propyl]piperidin-1-yl]ethyl]-9-methyl-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide
SMILESCCN(CC)CCCC1CCN(CCNC(=O)N2c3cc(C)ccc3C(=O)Nc3cccnc32)CC1
InChIInChI=1S/C28H40N6O2/c1-4-32(5-2)16-7-8-22-12-17-33(18-13-22)19-15-30-28(36)34-25-20-21(3)10-11-23(25)27(35)31-24-9-6-14-29-26(24)34/h6,9-11,14,20,22H,4-5,7-8,12-13,15-19H2,1-3H3,(H,30,36)(H,31,35)
InChIKeyHSXMJTBUNCDGSG-UHFFFAOYSA-N
MW492.67 g/mol
LogP4.64
Rot. Bonds9

About N-[2-[4-[3-(diethylamino)propyl]piperidin-1-yl]ethyl]-9-methyl-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide

N-[2-[4-[3-(diethylamino)propyl]piperidin-1-yl]ethyl]-9-methyl-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide (PubChem CID 14210072) has the molecular formula C28H40N6O2 and a molecular weight of 492.67 g/mol. Its IUPAC name is N-[2-[4-[3-(diethylamino)propyl]piperidin-1-yl]ethyl]-9-methyl-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[3-(diethylamino)propyl]piperidin-1-yl]ethyl]-9-methyl-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide
PubChem CID14210072
Molecular FormulaC28H40N6O2
Molecular Weight492.67 g/mol
Exact Mass492.32
IUPAC NameN-[2-[4-[3-(diethylamino)propyl]piperidin-1-yl]ethyl]-9-methyl-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide
SMILESCCN(CC)CCCC1CCN(CCNC(=O)N2c3cc(C)ccc3C(=O)Nc3cccnc32)CC1
InChIInChI=1S/C28H40N6O2/c1-4-32(5-2)16-7-8-22-12-17-33(18-13-22)19-15-30-28(36)34-25-20-21(3)10-11-23(25)27(35)31-24-9-6-14-29-26(24)34/h6,9-11,14,20,22H,4-5,7-8,12-13,15-19H2,1-3H3,(H,30,36)(H,31,35)
InChIKeyHSXMJTBUNCDGSG-UHFFFAOYSA-N
XLogP4.64
TPSA80.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.67
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[4-[3-[di(propan-2-yl)amino]propyl]piperidin-1-yl]ethyl]-9-methyl-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide
CID 19846013
N-[2-[2-(diethylaminomethyl)piperidin-1-yl]ethyl]-8-fluoro-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide
CID 19846022
2-[3-[3-(diethylamino)propyl]piperidine-1-carbonyl]-6-methyl-2,5,6,9,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-8-one
CID 23048781
N-[2-[2-(diethylaminomethyl)piperidin-1-yl]ethyl]-7-fluoro-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide
CID 67935578
N-[2-[3-(diethylaminomethyl)pyrrolidin-1-yl]ethyl]-6-oxo-5H-pyrido[2,3-b][1]benzazepine-11-carboxamide
CID 70411317
N-[3-[2-[(dimethylamino)methyl]piperidin-1-yl]propyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide
CID 14210031
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
11-[2-[2-[4-(diethylamino)butyl]piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 14374298
N-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethyl]acetamide
CID 15050950
N-[2-[2-(diethylaminomethyl)piperidin-1-yl]ethyl]-4,6-dimethyl-8-oxo-2,5,6,9,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaene-2-carboxamide
CID 19846045
11-[3-[3-(dimethylamino)propyl]piperidine-1-carbonyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 14369633
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-(diethylamino)propyl]piperidin-1-yl]ethyl]-9-methyl-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide?
The IUPAC name of N-[2-[4-[3-(diethylamino)propyl]piperidin-1-yl]ethyl]-9-methyl-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide (CID 14210072) is N-[2-[4-[3-(diethylamino)propyl]piperidin-1-yl]ethyl]-9-methyl-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide.
What is the SMILES notation for N-[2-[4-[3-(diethylamino)propyl]piperidin-1-yl]ethyl]-9-methyl-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide?
The canonical SMILES for N-[2-[4-[3-(diethylamino)propyl]piperidin-1-yl]ethyl]-9-methyl-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide is CCN(CC)CCCC1CCN(CCNC(=O)N2c3cc(C)ccc3C(=O)Nc3cccnc32)CC1.
What is the InChIKey of N-[2-[4-[3-(diethylamino)propyl]piperidin-1-yl]ethyl]-9-methyl-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide?
The InChIKey is HSXMJTBUNCDGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O2/c1-4-32(5-2)16-7-8-22-12-17-33(18-13-22)19-15-30-28(36)34-25-20-21(3)10-11-23(25)27(35)31-24-9-6-14-29-26(24)34/h6,9-11,14,20,22H,4-5,7-8,12-13,15-19H2,1-3H3,(H,30,36)(H,31,35).
What are the key properties of N-[2-[4-[3-(diethylamino)propyl]piperidin-1-yl]ethyl]-9-methyl-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide?
N-[2-[4-[3-(diethylamino)propyl]piperidin-1-yl]ethyl]-9-methyl-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide has a molecular weight of 492.67 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[3-(diethylamino)propyl]piperidin-1-yl]ethyl]-9-methyl-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide is sourced from PubChem (CID 14210072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).