ethyl (2R,3S)-3-(2-chloro-6,7-dimethylquinolin-3-yl)-1-cyclohexylaziridine-2-carboxylate

C22H27ClN2O2 — CID 139071779

IUPACethyl (2R,3S)-3-(2-chloro-6,7-dimethylquinolin-3-yl)-1-cyclohexylaziridine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](c2cc3cc(C)c(C)cc3nc2Cl)N1C1CCCCC1
InChIInChI=1S/C22H27ClN2O2/c1-4-27-22(26)20-19(25(20)16-8-6-5-7-9-16)17-12-15-10-13(2)14(3)11-18(15)24-21(17)23/h10-12,16,19-20H,4-9H2,1-3H3/t19-,20+,25?/m0/s1
InChIKeyZVUKCEBVVVLPEY-KYWQPSMRSA-N
MW386.92 g/mol
LogP5.13
Rot. Bonds4

About ethyl (2R,3S)-3-(2-chloro-6,7-dimethylquinolin-3-yl)-1-cyclohexylaziridine-2-carboxylate

ethyl (2R,3S)-3-(2-chloro-6,7-dimethylquinolin-3-yl)-1-cyclohexylaziridine-2-carboxylate (PubChem CID 139071779) has the molecular formula C22H27ClN2O2 and a molecular weight of 386.92 g/mol. Its IUPAC name is ethyl (2R,3S)-3-(2-chloro-6,7-dimethylquinolin-3-yl)-1-cyclohexylaziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-(2-chloro-6,7-dimethylquinolin-3-yl)-1-cyclohexylaziridine-2-carboxylate
PubChem CID139071779
Molecular FormulaC22H27ClN2O2
Molecular Weight386.92 g/mol
Exact Mass386.18
IUPAC Nameethyl (2R,3S)-3-(2-chloro-6,7-dimethylquinolin-3-yl)-1-cyclohexylaziridine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](c2cc3cc(C)c(C)cc3nc2Cl)N1C1CCCCC1
InChIInChI=1S/C22H27ClN2O2/c1-4-27-22(26)20-19(25(20)16-8-6-5-7-9-16)17-12-15-10-13(2)14(3)11-18(15)24-21(17)23/h10-12,16,19-20H,4-9H2,1-3H3/t19-,20+,25?/m0/s1
InChIKeyZVUKCEBVVVLPEY-KYWQPSMRSA-N
XLogP5.13
TPSA42.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.92
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2R,3S)-3-(2-chloro-6,7-dimethylquinolin-3-yl)-1-cyclohexylaziridine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)cyclopropanecarboxamide
CID 3227723
Methyl 2-[(2-chloro-6-methylphenyl)methyl-methylamino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate
CID 163656289
N-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclopropanecarboxamide
CID 1432182
N-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopropanecarboxamide
CID 1432184
methyl (3S)-2-[(2-chloroquinolin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 9494244
methyl (3R)-2-[(2-chloroquinolin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 9494247
methyl (3S,4R)-4-(2-chloro-5,7-dimethylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate
CID 11580791
methyl (3S,4R)-4-(2-chloro-7-methylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate
CID 11616702
ethyl (3S,4R)-4-(2-chloro-5,8-dimethylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate
CID 11617180
methyl (3S,4R)-4-(2-chloro-6,7-dimethylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate
CID 11688559
Methyl 3-(2-chloro-5,7-dimethylquinolin-3-yl)propanoate
CID 43829352
Ethyl 1-[(2-chloroquinolin-4-yl)methyl]piperidine-2-carboxylate
CID 75458721

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-3-(2-chloro-6,7-dimethylquinolin-3-yl)-1-cyclohexylaziridine-2-carboxylate?
The IUPAC name of ethyl (2R,3S)-3-(2-chloro-6,7-dimethylquinolin-3-yl)-1-cyclohexylaziridine-2-carboxylate (CID 139071779) is ethyl (2R,3S)-3-(2-chloro-6,7-dimethylquinolin-3-yl)-1-cyclohexylaziridine-2-carboxylate.
What is the SMILES notation for ethyl (2R,3S)-3-(2-chloro-6,7-dimethylquinolin-3-yl)-1-cyclohexylaziridine-2-carboxylate?
The canonical SMILES for ethyl (2R,3S)-3-(2-chloro-6,7-dimethylquinolin-3-yl)-1-cyclohexylaziridine-2-carboxylate is CCOC(=O)[C@H]1[C@H](c2cc3cc(C)c(C)cc3nc2Cl)N1C1CCCCC1.
What is the InChIKey of ethyl (2R,3S)-3-(2-chloro-6,7-dimethylquinolin-3-yl)-1-cyclohexylaziridine-2-carboxylate?
The InChIKey is ZVUKCEBVVVLPEY-KYWQPSMRSA-N. The full InChI is InChI=1S/C22H27ClN2O2/c1-4-27-22(26)20-19(25(20)16-8-6-5-7-9-16)17-12-15-10-13(2)14(3)11-18(15)24-21(17)23/h10-12,16,19-20H,4-9H2,1-3H3/t19-,20+,25?/m0/s1.
What are the key properties of ethyl (2R,3S)-3-(2-chloro-6,7-dimethylquinolin-3-yl)-1-cyclohexylaziridine-2-carboxylate?
ethyl (2R,3S)-3-(2-chloro-6,7-dimethylquinolin-3-yl)-1-cyclohexylaziridine-2-carboxylate has a molecular weight of 386.92 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-(2-chloro-6,7-dimethylquinolin-3-yl)-1-cyclohexylaziridine-2-carboxylate is sourced from PubChem (CID 139071779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).