(3R)-N-tert-butyl-1-[(4-chloroquinolin-7-yl)methyl]-2,4-dioxopyrrolidine-3-carboxamide

C19H20ClN3O3 — CID 20680699

IUPAC(3R)-N-tert-butyl-1-[(4-chloroquinolin-7-yl)methyl]-2,4-dioxopyrrolidine-3-carboxamide
SMILESCC(C)(C)NC(=O)[C@H]1C(=O)CN(Cc2ccc3c(Cl)ccnc3c2)C1=O
InChIInChI=1S/C19H20ClN3O3/c1-19(2,3)22-17(25)16-15(24)10-23(18(16)26)9-11-4-5-12-13(20)6-7-21-14(12)8-11/h4-8,16H,9-10H2,1-3H3,(H,22,25)/t16-/m1/s1
InChIKeyLTRWCITTZPSHRC-MRXNPFEDSA-N
MW373.84 g/mol
LogP2.33
Rot. Bonds3

About (3R)-N-tert-butyl-1-[(4-chloroquinolin-7-yl)methyl]-2,4-dioxopyrrolidine-3-carboxamide

(3R)-N-tert-butyl-1-[(4-chloroquinolin-7-yl)methyl]-2,4-dioxopyrrolidine-3-carboxamide (PubChem CID 20680699) has the molecular formula C19H20ClN3O3 and a molecular weight of 373.84 g/mol. Its IUPAC name is (3R)-N-tert-butyl-1-[(4-chloroquinolin-7-yl)methyl]-2,4-dioxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-tert-butyl-1-[(4-chloroquinolin-7-yl)methyl]-2,4-dioxopyrrolidine-3-carboxamide
PubChem CID20680699
Molecular FormulaC19H20ClN3O3
Molecular Weight373.84 g/mol
Exact Mass373.12
IUPAC Name(3R)-N-tert-butyl-1-[(4-chloroquinolin-7-yl)methyl]-2,4-dioxopyrrolidine-3-carboxamide
SMILESCC(C)(C)NC(=O)[C@H]1C(=O)CN(Cc2ccc3c(Cl)ccnc3c2)C1=O
InChIInChI=1S/C19H20ClN3O3/c1-19(2,3)22-17(25)16-15(24)10-23(18(16)26)9-11-4-5-12-13(20)6-7-21-14(12)8-11/h4-8,16H,9-10H2,1-3H3,(H,22,25)/t16-/m1/s1
InChIKeyLTRWCITTZPSHRC-MRXNPFEDSA-N
XLogP2.33
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chloroquinolin-7-yl)methyl]pyrrolidin-3-ol
CID 175402022
1-[(4-chloroquinolin-7-yl)methyl]pyrrolidine-2,5-dione
CID 162469910
4-chloro-7-[[(3S)-3,5-dimethylpiperazin-1-yl]methyl]quinoline
CID 151469132
tert-butyl N-[(3S)-1-[(4-aminoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]carbamate
CID 70123239
(3S,5S)-1-[(4-chloroquinolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3,5-dimethylpiperazin-2-one
CID 91393990
4-chloro-7-[(4-chloroquinolin-7-yl)methoxymethyl]quinoline
CID 22054612
7-(2-bromoethyl)-4-chloroquinoline
CID 174461037
4-chloro-N,N-dimethylquinoline-7-carboxamide
CID 67304635
(3S)-4-[(5-chloro-1H-indol-2-yl)methyl]-1-[(4-chloroquinolin-7-yl)methyl]-3-methoxy-3-methylpiperazin-2-one
CID 172716547
4-chloro-6-(piperidin-1-ylmethyl)quinoline
CID 138974871
2-[[1-[[4-(3,4-dichlorophenyl)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123340080
3-benzoyl-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,4-dione
CID 15149331

Frequently Asked Questions

What is the IUPAC name of (3R)-N-tert-butyl-1-[(4-chloroquinolin-7-yl)methyl]-2,4-dioxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-tert-butyl-1-[(4-chloroquinolin-7-yl)methyl]-2,4-dioxopyrrolidine-3-carboxamide (CID 20680699) is (3R)-N-tert-butyl-1-[(4-chloroquinolin-7-yl)methyl]-2,4-dioxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-tert-butyl-1-[(4-chloroquinolin-7-yl)methyl]-2,4-dioxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-tert-butyl-1-[(4-chloroquinolin-7-yl)methyl]-2,4-dioxopyrrolidine-3-carboxamide is CC(C)(C)NC(=O)[C@H]1C(=O)CN(Cc2ccc3c(Cl)ccnc3c2)C1=O.
What is the InChIKey of (3R)-N-tert-butyl-1-[(4-chloroquinolin-7-yl)methyl]-2,4-dioxopyrrolidine-3-carboxamide?
The InChIKey is LTRWCITTZPSHRC-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H20ClN3O3/c1-19(2,3)22-17(25)16-15(24)10-23(18(16)26)9-11-4-5-12-13(20)6-7-21-14(12)8-11/h4-8,16H,9-10H2,1-3H3,(H,22,25)/t16-/m1/s1.
What are the key properties of (3R)-N-tert-butyl-1-[(4-chloroquinolin-7-yl)methyl]-2,4-dioxopyrrolidine-3-carboxamide?
(3R)-N-tert-butyl-1-[(4-chloroquinolin-7-yl)methyl]-2,4-dioxopyrrolidine-3-carboxamide has a molecular weight of 373.84 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-tert-butyl-1-[(4-chloroquinolin-7-yl)methyl]-2,4-dioxopyrrolidine-3-carboxamide is sourced from PubChem (CID 20680699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).