methyl (2R,4S)-6-methoxy-2-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-7-carboxylate

C21H24N2O5 — CID 12016963

IUPACmethyl (2R,4S)-6-methoxy-2-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-7-carboxylate
SMILESCOC(=O)c1cc2c(cc1OC)[C@@H](NC(=O)OCc1ccccc1)C[C@@H](C)N2
InChIInChI=1S/C21H24N2O5/c1-13-9-17(23-21(25)28-12-14-7-5-4-6-8-14)15-11-19(26-2)16(20(24)27-3)10-18(15)22-13/h4-8,10-11,13,17,22H,9,12H2,1-3H3,(H,23,25)/t13-,17+/m1/s1
InChIKeyGXNOVJWASHEMQY-DYVFJYSZSA-N
MW384.43 g/mol
LogP3.65
Rot. Bonds5

About methyl (2R,4S)-6-methoxy-2-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-7-carboxylate

methyl (2R,4S)-6-methoxy-2-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-7-carboxylate (PubChem CID 12016963) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is methyl (2R,4S)-6-methoxy-2-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S)-6-methoxy-2-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-7-carboxylate
PubChem CID12016963
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Namemethyl (2R,4S)-6-methoxy-2-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-7-carboxylate
SMILESCOC(=O)c1cc2c(cc1OC)[C@@H](NC(=O)OCc1ccccc1)C[C@@H](C)N2
InChIInChI=1S/C21H24N2O5/c1-13-9-17(23-21(25)28-12-14-7-5-4-6-8-14)15-11-19(26-2)16(20(24)27-3)10-18(15)22-13/h4-8,10-11,13,17,22H,9,12H2,1-3H3,(H,23,25)/t13-,17+/m1/s1
InChIKeyGXNOVJWASHEMQY-DYVFJYSZSA-N
XLogP3.65
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze methyl (2R,4S)-6-methoxy-2-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-7-carboxylate with MolForge

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Related Compounds

benzyl N-[(2R,4S)-2-ethyl-6-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
CID 154717658
benzyl N-(2,3-dihydro-1H-indol-3-yl)carbamate;hydrochloride
CID 139270731
benzyl N-[(2S,4S)-2-[difluoro-(4-methylphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
CID 102457906
methyl 2-cyclopropyl-5-fluoro-3-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate
CID 90427845
benzyl N-[(2S,3S,4R)-2-cyclopropyl-6-methoxy-3-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
CID 118673216
benzyl N-(3-aminocyclobutyl)carbamate;hydrochloride
CID 122164408
methyl (1S,4R)-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 69345849
benzyl N-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)carbamate
CID 11175233
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-[3-(2-methoxyanilino)cyclobutyl]carbamate
CID 103392742
2-[4-(2,3-dihydro-1H-inden-2-ylcarbamoyloxymethyl)-2-methoxyphenyl]acetic acid
CID 123826983

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-6-methoxy-2-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-7-carboxylate?
The IUPAC name of methyl (2R,4S)-6-methoxy-2-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-7-carboxylate (CID 12016963) is methyl (2R,4S)-6-methoxy-2-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-7-carboxylate.
What is the SMILES notation for methyl (2R,4S)-6-methoxy-2-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-7-carboxylate?
The canonical SMILES for methyl (2R,4S)-6-methoxy-2-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-7-carboxylate is COC(=O)c1cc2c(cc1OC)[C@@H](NC(=O)OCc1ccccc1)C[C@@H](C)N2.
What is the InChIKey of methyl (2R,4S)-6-methoxy-2-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-7-carboxylate?
The InChIKey is GXNOVJWASHEMQY-DYVFJYSZSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-13-9-17(23-21(25)28-12-14-7-5-4-6-8-14)15-11-19(26-2)16(20(24)27-3)10-18(15)22-13/h4-8,10-11,13,17,22H,9,12H2,1-3H3,(H,23,25)/t13-,17+/m1/s1.
What are the key properties of methyl (2R,4S)-6-methoxy-2-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-7-carboxylate?
methyl (2R,4S)-6-methoxy-2-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-7-carboxylate has a molecular weight of 384.43 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-6-methoxy-2-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-7-carboxylate is sourced from PubChem (CID 12016963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).