(2S)-N-[3-chloro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]phenyl]-1-methylpyrrolidine-2-carboxamide

C25H29ClN4O3 — CID 59042568

IUPAC(2S)-N-[3-chloro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]phenyl]-1-methylpyrrolidine-2-carboxamide
SMILESCN1CCC[C@H]1C(=O)Nc1ccc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c(Cl)c1
InChIInChI=1S/C25H29ClN4O3/c1-28-12-4-7-23(28)24(31)27-18-8-9-22(20(26)15-18)29-13-10-19(11-14-29)30-21-6-3-2-5-17(21)16-33-25(30)32/h2-3,5-6,8-9,15,19,23H,4,7,10-14,16H2,1H3,(H,27,31)/t23-/m0/s1
InChIKeyLZOBTPLSTXJCHY-QHCPKHFHSA-N
MW468.99 g/mol
LogP4.50
Rot. Bonds4

About (2S)-N-[3-chloro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]phenyl]-1-methylpyrrolidine-2-carboxamide

(2S)-N-[3-chloro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]phenyl]-1-methylpyrrolidine-2-carboxamide (PubChem CID 59042568) has the molecular formula C25H29ClN4O3 and a molecular weight of 468.99 g/mol. Its IUPAC name is (2S)-N-[3-chloro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]phenyl]-1-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-chloro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]phenyl]-1-methylpyrrolidine-2-carboxamide
PubChem CID59042568
Molecular FormulaC25H29ClN4O3
Molecular Weight468.99 g/mol
Exact Mass468.19
IUPAC Name(2S)-N-[3-chloro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]phenyl]-1-methylpyrrolidine-2-carboxamide
SMILESCN1CCC[C@H]1C(=O)Nc1ccc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c(Cl)c1
InChIInChI=1S/C25H29ClN4O3/c1-28-12-4-7-23(28)24(31)27-18-8-9-22(20(26)15-18)29-13-10-19(11-14-29)30-21-6-3-2-5-17(21)16-33-25(30)32/h2-3,5-6,8-9,15,19,23H,4,7,10-14,16H2,1H3,(H,27,31)/t23-/m0/s1
InChIKeyLZOBTPLSTXJCHY-QHCPKHFHSA-N
XLogP4.50
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.99
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze (2S)-N-[3-chloro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]phenyl]-1-methylpyrrolidine-2-carboxamide 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

N-[3-chloro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]phenyl]propane-2-sulfonamide
CID 22644580
5-chloro-N-(2-methylbut-3-yn-2-yl)-6-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]pyridine-3-carboxamide;molecular hydrogen
CID 161182798
N-(9,10-dioxoanthracen-2-yl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide
CID 10482173
[2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-5-(propan-2-ylcarbamoyl)phenyl]methanesulfinate
CID 174419009
1-cyclohexyl-4H-3,1-benzoxazin-2-one;ethane
CID 54165833
3-(hydroxyamino)-N-(1-hydroxypropan-2-yl)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide
CID 142069796
1-[1-[2-nitro-4-(piperidine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 10205087
N-ethyl-N-methyl-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide
CID 10160322
1-[1-[4-(2,5-dimethyl-2,5-dihydropyrrole-1-carbonyl)-2-nitrophenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 22644668
1-(1-methylsulfinylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
CID 142998131
(2S)-N-(3-chloro-4-propoxyphenyl)-1-methylpyrrolidine-2-carboxamide
CID 131937126
N-[2-(4-methylpentan-2-ylamino)ethyl]-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide
CID 10208373

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-chloro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]phenyl]-1-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[3-chloro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]phenyl]-1-methylpyrrolidine-2-carboxamide (CID 59042568) is (2S)-N-[3-chloro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]phenyl]-1-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[3-chloro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]phenyl]-1-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[3-chloro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]phenyl]-1-methylpyrrolidine-2-carboxamide is CN1CCC[C@H]1C(=O)Nc1ccc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c(Cl)c1.
What is the InChIKey of (2S)-N-[3-chloro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]phenyl]-1-methylpyrrolidine-2-carboxamide?
The InChIKey is LZOBTPLSTXJCHY-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H29ClN4O3/c1-28-12-4-7-23(28)24(31)27-18-8-9-22(20(26)15-18)29-13-10-19(11-14-29)30-21-6-3-2-5-17(21)16-33-25(30)32/h2-3,5-6,8-9,15,19,23H,4,7,10-14,16H2,1H3,(H,27,31)/t23-/m0/s1.
What are the key properties of (2S)-N-[3-chloro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]phenyl]-1-methylpyrrolidine-2-carboxamide?
(2S)-N-[3-chloro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]phenyl]-1-methylpyrrolidine-2-carboxamide has a molecular weight of 468.99 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-chloro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]phenyl]-1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 59042568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).