(3S)-3-[2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

C25H25N5O3 — CID 91636914

IUPAC(3S)-3-[2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESCc1cc(N2CCN(C(=O)C[C@@H]3NC(=O)c4ccccc4NC3=O)CC2)nc2ccccc12
InChIInChI=1S/C25H25N5O3/c1-16-14-22(26-19-8-4-2-6-17(16)19)29-10-12-30(13-11-29)23(31)15-21-25(33)27-20-9-5-3-7-18(20)24(32)28-21/h2-9,14,21H,10-13,15H2,1H3,(H,27,33)(H,28,32)/t21-/m0/s1
InChIKeyFHNUZSVBVLPZSN-NRFANRHFSA-N
MW443.51 g/mol
LogP2.33
Rot. Bonds3

About (3S)-3-[2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

(3S)-3-[2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (PubChem CID 91636914) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is (3S)-3-[2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
PubChem CID91636914
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Name(3S)-3-[2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESCc1cc(N2CCN(C(=O)C[C@@H]3NC(=O)c4ccccc4NC3=O)CC2)nc2ccccc12
InChIInChI=1S/C25H25N5O3/c1-16-14-22(26-19-8-4-2-6-17(16)19)29-10-12-30(13-11-29)23(31)15-21-25(33)27-20-9-5-3-7-18(20)24(32)28-21/h2-9,14,21H,10-13,15H2,1H3,(H,27,33)(H,28,32)/t21-/m0/s1
InChIKeyFHNUZSVBVLPZSN-NRFANRHFSA-N
XLogP2.33
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Butyl-N-[2-(4-ethyl-piperazin-1-yl)-4-methyl-quinolin-6-yl]-benzamide
CID 3410248
CL-385004
CID 9954905
N-(2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl)quinoline-3-carboxamide
CID 44138050
8-amino-2-(3-fluorophenyl)-N-(1-(methylcarbamoyl)azetidin-3-yl)-1,7-naphthyridine-5-carboxamide
CID 89730039
Cambridge id 6030410
CID 761228
2-{4-[4-(quinolin-2-yl)piperazin-1-yl]butyl}-2,3-dihydro-1H-isoindole-1,3-dione
CID 10093232
N-[2-(diethylamino)-4-methylquinolin-6-yl]-3-fluorobenzamide
CID 15987804
2-{4-[2-methyl-4-(quinolin-2-yl)piperazin-1-yl]butyl}-2,3-dihydro-1H-isoindole-1,3-dione
CID 25093400
2-{3-[2-methyl-4-(quinolin-2-yl)piperazin-1-yl]propyl}-2,3-dihydro-1H-isoindole-1,3-dione
CID 25093402
N-methyl-N-[8-[methyl-[6-[[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanoyl]amino]octyl]-6-[[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]amino]hexanamide
CID 10629559
2-(4-Methyl-piperazin-1-yl)-3-propyl-quinoline-4-carboxylic acid diethylamide
CID 11210859
N-benzyl-N,3-dimethyl-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide
CID 11222968

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The IUPAC name of (3S)-3-[2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (CID 91636914) is (3S)-3-[2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for (3S)-3-[2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for (3S)-3-[2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is Cc1cc(N2CCN(C(=O)C[C@@H]3NC(=O)c4ccccc4NC3=O)CC2)nc2ccccc12.
What is the InChIKey of (3S)-3-[2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The InChIKey is FHNUZSVBVLPZSN-NRFANRHFSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-16-14-22(26-19-8-4-2-6-17(16)19)29-10-12-30(13-11-29)23(31)15-21-25(33)27-20-9-5-3-7-18(20)24(32)28-21/h2-9,14,21H,10-13,15H2,1H3,(H,27,33)(H,28,32)/t21-/m0/s1.
What are the key properties of (3S)-3-[2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
(3S)-3-[2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione has a molecular weight of 443.51 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 91636914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).