benzyl N-[(2S,3S,4R)-2-cyclopropyl-6-methoxy-3-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate

C22H26N2O3 — CID 118673216

IUPACbenzyl N-[(2S,3S,4R)-2-cyclopropyl-6-methoxy-3-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
SMILESCOc1ccc2c(c1)[C@H](NC(=O)OCc1ccccc1)[C@@H](C)[C@H](C1CC1)N2
InChIInChI=1S/C22H26N2O3/c1-14-20(16-8-9-16)23-19-11-10-17(26-2)12-18(19)21(14)24-22(25)27-13-15-6-4-3-5-7-15/h3-7,10-12,14,16,20-21,23H,8-9,13H2,1-2H3,(H,24,25)/t14-,20+,21+/m0/s1
InChIKeyRMQXGYQMFPMCHP-LVXYXVKQSA-N
MW366.46 g/mol
LogP4.50
Rot. Bonds5

About benzyl N-[(2S,3S,4R)-2-cyclopropyl-6-methoxy-3-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate

benzyl N-[(2S,3S,4R)-2-cyclopropyl-6-methoxy-3-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate (PubChem CID 118673216) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is benzyl N-[(2S,3S,4R)-2-cyclopropyl-6-methoxy-3-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3S,4R)-2-cyclopropyl-6-methoxy-3-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
PubChem CID118673216
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Namebenzyl N-[(2S,3S,4R)-2-cyclopropyl-6-methoxy-3-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
SMILESCOc1ccc2c(c1)[C@H](NC(=O)OCc1ccccc1)[C@@H](C)[C@H](C1CC1)N2
InChIInChI=1S/C22H26N2O3/c1-14-20(16-8-9-16)23-19-11-10-17(26-2)12-18(19)21(14)24-22(25)27-13-15-6-4-3-5-7-15/h3-7,10-12,14,16,20-21,23H,8-9,13H2,1-2H3,(H,24,25)/t14-,20+,21+/m0/s1
InChIKeyRMQXGYQMFPMCHP-LVXYXVKQSA-N
XLogP4.50
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S,3S,4R)-2-cyclopropyl-6-methoxy-3-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

benzyl N-[(2S,3R,4R)-6-cyano-2-cyclopropyl-3-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
CID 142798850
benzyl N-[(2S,3R,4R)-2-cyclopropyl-6-methoxy-3-methyl-1,2,3,4-tetrahydro-1,5-naphthyridin-4-yl]carbamate
CID 142798871
benzyl N-[(2R,4S)-2-ethyl-6-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
CID 154717658
benzyl N-[(2S,3S,4R)-2-cyclopropyl-5-methoxy-3-methyl-1,2,3,4-tetrahydro-1,6-naphthyridin-4-yl]carbamate
CID 118673222
methyl 2-cyclopropyl-5-fluoro-3-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate
CID 90427845
benzyl N-[(2S,3R,4S)-6-bromo-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
CID 70789592
ethyl 2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate
CID 90427858
benzyl N-[(2S,4S)-2-[difluoro-(4-methylphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
CID 102457906
ethyl (2S,3S,4R)-2,3-dimethyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate
CID 90428832
benzyl N-(5-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl)carbamate
CID 122376834
[(2S,3S)-5-(2-methoxyethoxymethoxy)-3-(phenylmethoxycarbonylamino)-2,3-dihydro-1H-indol-2-yl]methyl benzoate
CID 6709834
benzyl N-[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]carbamate
CID 70415779

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3S,4R)-2-cyclopropyl-6-methoxy-3-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3S,4R)-2-cyclopropyl-6-methoxy-3-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate (CID 118673216) is benzyl N-[(2S,3S,4R)-2-cyclopropyl-6-methoxy-3-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3S,4R)-2-cyclopropyl-6-methoxy-3-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3S,4R)-2-cyclopropyl-6-methoxy-3-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate is COc1ccc2c(c1)[C@H](NC(=O)OCc1ccccc1)[C@@H](C)[C@H](C1CC1)N2.
What is the InChIKey of benzyl N-[(2S,3S,4R)-2-cyclopropyl-6-methoxy-3-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate?
The InChIKey is RMQXGYQMFPMCHP-LVXYXVKQSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-14-20(16-8-9-16)23-19-11-10-17(26-2)12-18(19)21(14)24-22(25)27-13-15-6-4-3-5-7-15/h3-7,10-12,14,16,20-21,23H,8-9,13H2,1-2H3,(H,24,25)/t14-,20+,21+/m0/s1.
What are the key properties of benzyl N-[(2S,3S,4R)-2-cyclopropyl-6-methoxy-3-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate?
benzyl N-[(2S,3S,4R)-2-cyclopropyl-6-methoxy-3-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate has a molecular weight of 366.46 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3S,4R)-2-cyclopropyl-6-methoxy-3-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate is sourced from PubChem (CID 118673216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).