[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-pyridin-3-ylquinoline-4-carboxylate

C25H27N3O3 — CID 98797330

IUPAC[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-pyridin-3-ylquinoline-4-carboxylate
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)COC(=O)c1cc(-c2cccnc2)nc2ccccc12
InChIInChI=1S/C25H27N3O3/c1-16-7-5-11-21(17(16)2)28-24(29)15-31-25(30)20-13-23(18-8-6-12-26-14-18)27-22-10-4-3-9-19(20)22/h3-4,6,8-10,12-14,16-17,21H,5,7,11,15H2,1-2H3,(H,28,29)/t16-,17+,21+/m1/s1
InChIKeyPOYVYFDBRDVTBO-WWMYMODYSA-N
MW417.51 g/mol
LogP4.39
Rot. Bonds5

About [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-pyridin-3-ylquinoline-4-carboxylate

[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-pyridin-3-ylquinoline-4-carboxylate (PubChem CID 98797330) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-pyridin-3-ylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-pyridin-3-ylquinoline-4-carboxylate
PubChem CID98797330
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-pyridin-3-ylquinoline-4-carboxylate
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)COC(=O)c1cc(-c2cccnc2)nc2ccccc12
InChIInChI=1S/C25H27N3O3/c1-16-7-5-11-21(17(16)2)28-24(29)15-31-25(30)20-13-23(18-8-6-12-26-14-18)27-22-10-4-3-9-19(20)22/h3-4,6,8-10,12-14,16-17,21H,5,7,11,15H2,1-2H3,(H,28,29)/t16-,17+,21+/m1/s1
InChIKeyPOYVYFDBRDVTBO-WWMYMODYSA-N
XLogP4.39
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-pyridin-3-ylquinoline-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 51695382
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 4235286
N-(2,3-dimethylcyclohexyl)-2-phenylquinoline-4-carboxamide
CID 5141902
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] pyridine-3-carboxylate
CID 11941095
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 3559512
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 11907852
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009469
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 7395376
[2-(cyclopropylamino)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate
CID 23990884
(3,3-dimethyl-2-oxobutyl) 2-pyridin-3-ylquinoline-4-carboxylate
CID 2401604
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
CID 92695624
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-phenylbenzoate
CID 11916949

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-pyridin-3-ylquinoline-4-carboxylate?
The IUPAC name of [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-pyridin-3-ylquinoline-4-carboxylate (CID 98797330) is [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-pyridin-3-ylquinoline-4-carboxylate.
What is the SMILES notation for [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-pyridin-3-ylquinoline-4-carboxylate?
The canonical SMILES for [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-pyridin-3-ylquinoline-4-carboxylate is C[C@H]1[C@H](C)CCC[C@@H]1NC(=O)COC(=O)c1cc(-c2cccnc2)nc2ccccc12.
What is the InChIKey of [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-pyridin-3-ylquinoline-4-carboxylate?
The InChIKey is POYVYFDBRDVTBO-WWMYMODYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-16-7-5-11-21(17(16)2)28-24(29)15-31-25(30)20-13-23(18-8-6-12-26-14-18)27-22-10-4-3-9-19(20)22/h3-4,6,8-10,12-14,16-17,21H,5,7,11,15H2,1-2H3,(H,28,29)/t16-,17+,21+/m1/s1.
What are the key properties of [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-pyridin-3-ylquinoline-4-carboxylate?
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-pyridin-3-ylquinoline-4-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-pyridin-3-ylquinoline-4-carboxylate is sourced from PubChem (CID 98797330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).