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

C26H29N3O3 — CID 90434801

IUPACbenzyl N-[(2S,3R,4R)-6-cyano-2-cyclopropyl-3-methyl-1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate
SMILESCC(C)C(=O)N1c2ccc(C#N)cc2[C@H](NC(=O)OCc2ccccc2)[C@@H](C)[C@@H]1C1CC1
InChIInChI=1S/C26H29N3O3/c1-16(2)25(30)29-22-12-9-19(14-27)13-21(22)23(17(3)24(29)20-10-11-20)28-26(31)32-15-18-7-5-4-6-8-18/h4-9,12-13,16-17,20,23-24H,10-11,15H2,1-3H3,(H,28,31)/t17-,23-,24-/m1/s1
InChIKeyJJUAZNRYXVLYDH-UOKFIYJESA-N
MW431.54 g/mol
LogP4.94
Rot. Bonds5

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

benzyl N-[(2S,3R,4R)-6-cyano-2-cyclopropyl-3-methyl-1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate (PubChem CID 90434801) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is benzyl N-[(2S,3R,4R)-6-cyano-2-cyclopropyl-3-methyl-1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3R,4R)-6-cyano-2-cyclopropyl-3-methyl-1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate
PubChem CID90434801
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Namebenzyl N-[(2S,3R,4R)-6-cyano-2-cyclopropyl-3-methyl-1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate
SMILESCC(C)C(=O)N1c2ccc(C#N)cc2[C@H](NC(=O)OCc2ccccc2)[C@@H](C)[C@@H]1C1CC1
InChIInChI=1S/C26H29N3O3/c1-16(2)25(30)29-22-12-9-19(14-27)13-21(22)23(17(3)24(29)20-10-11-20)28-26(31)32-15-18-7-5-4-6-8-18/h4-9,12-13,16-17,20,23-24H,10-11,15H2,1-3H3,(H,28,31)/t17-,23-,24-/m1/s1
InChIKeyJJUAZNRYXVLYDH-UOKFIYJESA-N
XLogP4.94
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[(2S,3R,4R)-6-cyano-2-cyclopropyl-3-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
CID 142798850
4-[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
CID 129081167
benzyl N-[(3R,4R)-1-acetyl-2-cyclobutyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 129081153
benzyl N-[(2S,3R,4R)-1-acetyl-2-cyclopropyl-7-methoxy-3-methyl-3,4-dihydro-2H-1,6-naphthyridin-4-yl]carbamate
CID 118673223
benzyl N-[(3R,4R)-1-acetyl-6-bromo-2-cyclopropyl-3-methyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]carbamate
CID 130202647
(2S,3R,4R)-1-acetyl-4-[[5-chloro-6-(hydroxymethyl)-2-pyridinyl]amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carbonitrile
CID 90434888
ethyl (3R)-1-acetyl-2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-6-carboxylate
CID 129081309
ethyl (2S,3R)-1-acetyl-2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-6-carboxylate
CID 130199802
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)-1-acetyl-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 118673157
benzyl N-[3-(2-bromo-4-cyanoanilino)cyclobutyl]carbamate
CID 103393107
(2S,3R,4R)-1-acetyl-N-(2-aminoethyl)-4-[(5-cyano-2-pyridinyl)amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 167346417

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3R,4R)-6-cyano-2-cyclopropyl-3-methyl-1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3R,4R)-6-cyano-2-cyclopropyl-3-methyl-1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate (CID 90434801) is benzyl N-[(2S,3R,4R)-6-cyano-2-cyclopropyl-3-methyl-1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3R,4R)-6-cyano-2-cyclopropyl-3-methyl-1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3R,4R)-6-cyano-2-cyclopropyl-3-methyl-1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate is CC(C)C(=O)N1c2ccc(C#N)cc2[C@H](NC(=O)OCc2ccccc2)[C@@H](C)[C@@H]1C1CC1.
What is the InChIKey of benzyl N-[(2S,3R,4R)-6-cyano-2-cyclopropyl-3-methyl-1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate?
The InChIKey is JJUAZNRYXVLYDH-UOKFIYJESA-N. The full InChI is InChI=1S/C26H29N3O3/c1-16(2)25(30)29-22-12-9-19(14-27)13-21(22)23(17(3)24(29)20-10-11-20)28-26(31)32-15-18-7-5-4-6-8-18/h4-9,12-13,16-17,20,23-24H,10-11,15H2,1-3H3,(H,28,31)/t17-,23-,24-/m1/s1.
What are the key properties of benzyl N-[(2S,3R,4R)-6-cyano-2-cyclopropyl-3-methyl-1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate?
benzyl N-[(2S,3R,4R)-6-cyano-2-cyclopropyl-3-methyl-1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate has a molecular weight of 431.54 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 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-methylpropanoyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate is sourced from PubChem (CID 90434801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).