2-chloro-N-[2-[2-(diethylaminomethyl)piperidin-1-yl]ethyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide

C25H33ClN6O2 — CID 19845983

IUPAC2-chloro-N-[2-[2-(diethylaminomethyl)piperidin-1-yl]ethyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide
SMILESCCN(CC)CC1CCCCN1CCNC(=O)N1c2ccccc2C(=O)Nc2ccc(Cl)nc21
InChIInChI=1S/C25H33ClN6O2/c1-3-30(4-2)17-18-9-7-8-15-31(18)16-14-27-25(34)32-21-11-6-5-10-19(21)24(33)28-20-12-13-22(26)29-23(20)32/h5-6,10-13,18H,3-4,7-9,14-17H2,1-2H3,(H,27,34)(H,28,33)
InChIKeyNJURENVOYXMVCI-UHFFFAOYSA-N
MW485.03 g/mol
LogP4.34
Rot. Bonds7

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

2-chloro-N-[2-[2-(diethylaminomethyl)piperidin-1-yl]ethyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide (PubChem CID 19845983) has the molecular formula C25H33ClN6O2 and a molecular weight of 485.03 g/mol. Its IUPAC name is 2-chloro-N-[2-[2-(diethylaminomethyl)piperidin-1-yl]ethyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[2-[2-(diethylaminomethyl)piperidin-1-yl]ethyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide
PubChem CID19845983
Molecular FormulaC25H33ClN6O2
Molecular Weight485.03 g/mol
Exact Mass484.24
IUPAC Name2-chloro-N-[2-[2-(diethylaminomethyl)piperidin-1-yl]ethyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide
SMILESCCN(CC)CC1CCCCN1CCNC(=O)N1c2ccccc2C(=O)Nc2ccc(Cl)nc21
InChIInChI=1S/C25H33ClN6O2/c1-3-30(4-2)17-18-9-7-8-15-31(18)16-14-27-25(34)32-21-11-6-5-10-19(21)24(33)28-20-12-13-22(26)29-23(20)32/h5-6,10-13,18H,3-4,7-9,14-17H2,1-2H3,(H,27,34)(H,28,33)
InChIKeyNJURENVOYXMVCI-UHFFFAOYSA-N
XLogP4.34
TPSA80.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.03
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-(diethylaminomethyl)piperidin-1-yl]ethyl]-8-fluoro-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide
CID 19846022
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-[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
N-[3-[2-(diethylaminomethyl)piperidin-1-yl]propyl]-6-oxo-5H-pyrido[2,3-b][1]benzazepine-11-carboxamide
CID 70411121
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
N-[2-[2-[(dipropylamino)methyl]piperidin-1-yl]ethyl]-6-oxo-5H-pyrido[2,3-b][1]benzazepine-11-carboxamide
CID 70411572
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-[4-(diethylamino)butyl]piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 14374298
11-[2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride
CID 19827746
11-[3-(2-methylpiperidin-1-yl)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one
CID 12834701
11-[2-[2-[(butan-2-ylamino)methyl]piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 70475556

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[2-(diethylaminomethyl)piperidin-1-yl]ethyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide?
The IUPAC name of 2-chloro-N-[2-[2-(diethylaminomethyl)piperidin-1-yl]ethyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide (CID 19845983) is 2-chloro-N-[2-[2-(diethylaminomethyl)piperidin-1-yl]ethyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide.
What is the SMILES notation for 2-chloro-N-[2-[2-(diethylaminomethyl)piperidin-1-yl]ethyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide?
The canonical SMILES for 2-chloro-N-[2-[2-(diethylaminomethyl)piperidin-1-yl]ethyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide is CCN(CC)CC1CCCCN1CCNC(=O)N1c2ccccc2C(=O)Nc2ccc(Cl)nc21.
What is the InChIKey of 2-chloro-N-[2-[2-(diethylaminomethyl)piperidin-1-yl]ethyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide?
The InChIKey is NJURENVOYXMVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN6O2/c1-3-30(4-2)17-18-9-7-8-15-31(18)16-14-27-25(34)32-21-11-6-5-10-19(21)24(33)28-20-12-13-22(26)29-23(20)32/h5-6,10-13,18H,3-4,7-9,14-17H2,1-2H3,(H,27,34)(H,28,33).
What are the key properties of 2-chloro-N-[2-[2-(diethylaminomethyl)piperidin-1-yl]ethyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide?
2-chloro-N-[2-[2-(diethylaminomethyl)piperidin-1-yl]ethyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide has a molecular weight of 485.03 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[2-(diethylaminomethyl)piperidin-1-yl]ethyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide is sourced from PubChem (CID 19845983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).