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

C22H23N3O2 — CID 142798850

IUPACbenzyl N-[(2S,3R,4R)-6-cyano-2-cyclopropyl-3-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
SMILESC[C@H]1[C@@H](NC(=O)OCc2ccccc2)c2cc(C#N)ccc2N[C@H]1C1CC1
InChIInChI=1S/C22H23N3O2/c1-14-20(17-8-9-17)24-19-10-7-16(12-23)11-18(19)21(14)25-22(26)27-13-15-5-3-2-4-6-15/h2-7,10-11,14,17,20-21,24H,8-9,13H2,1H3,(H,25,26)/t14-,20-,21-/m1/s1
InChIKeyRJPWPNWDUHUADK-XMDBHEJHSA-N
MW361.45 g/mol
LogP4.37
Rot. Bonds4

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

benzyl N-[(2S,3R,4R)-6-cyano-2-cyclopropyl-3-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate (PubChem CID 142798850) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is benzyl N-[(2S,3R,4R)-6-cyano-2-cyclopropyl-3-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3R,4R)-6-cyano-2-cyclopropyl-3-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
PubChem CID142798850
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Namebenzyl N-[(2S,3R,4R)-6-cyano-2-cyclopropyl-3-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
SMILESC[C@H]1[C@@H](NC(=O)OCc2ccccc2)c2cc(C#N)ccc2N[C@H]1C1CC1
InChIInChI=1S/C22H23N3O2/c1-14-20(17-8-9-17)24-19-10-7-16(12-23)11-18(19)21(14)25-22(26)27-13-15-5-3-2-4-6-15/h2-7,10-11,14,17,20-21,24H,8-9,13H2,1H3,(H,25,26)/t14-,20-,21-/m1/s1
InChIKeyRJPWPNWDUHUADK-XMDBHEJHSA-N
XLogP4.37
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

benzyl N-[(2S,3S,4R)-2-cyclopropyl-6-methoxy-3-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
CID 118673216
benzyl N-[(2S,3R,4R)-6-cyano-2-cyclopropyl-3-methyl-1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 90434801
benzyl N-[(2S,3R,4R)-2-cyclopropyl-6-methoxy-3-methyl-1,2,3,4-tetrahydro-1,5-naphthyridin-4-yl]carbamate
CID 142798871
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-5-methoxy-3-methyl-1,2,3,4-tetrahydro-1,6-naphthyridin-4-yl]carbamate
CID 118673222
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
ethyl (2S,3S,4R)-2,3-dimethyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate
CID 90428832
benzyl N-[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]carbamate
CID 70415779
benzyl N-[3-(2-bromo-4-cyanoanilino)cyclobutyl]carbamate
CID 103393107
benzyl N-[(3R,4R)-1-acetyl-2-cyclobutyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 129081153
benzyl N-(4-cyanophenyl)carbamate
CID 4935649

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3R,4R)-6-cyano-2-cyclopropyl-3-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3R,4R)-6-cyano-2-cyclopropyl-3-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate (CID 142798850) is benzyl N-[(2S,3R,4R)-6-cyano-2-cyclopropyl-3-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3R,4R)-6-cyano-2-cyclopropyl-3-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3R,4R)-6-cyano-2-cyclopropyl-3-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate is C[C@H]1[C@@H](NC(=O)OCc2ccccc2)c2cc(C#N)ccc2N[C@H]1C1CC1.
What is the InChIKey of benzyl N-[(2S,3R,4R)-6-cyano-2-cyclopropyl-3-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate?
The InChIKey is RJPWPNWDUHUADK-XMDBHEJHSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-14-20(17-8-9-17)24-19-10-7-16(12-23)11-18(19)21(14)25-22(26)27-13-15-5-3-2-4-6-15/h2-7,10-11,14,17,20-21,24H,8-9,13H2,1H3,(H,25,26)/t14-,20-,21-/m1/s1.
What are the key properties of benzyl N-[(2S,3R,4R)-6-cyano-2-cyclopropyl-3-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate?
benzyl N-[(2S,3R,4R)-6-cyano-2-cyclopropyl-3-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate has a molecular weight of 361.45 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3R,4R)-6-cyano-2-cyclopropyl-3-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate is sourced from PubChem (CID 142798850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).