isoquinolin-1-yl-[(3S)-3-(4-propan-2-ylanilino)piperidin-1-yl]methanone

C24H27N3O — CID 42240610

IUPACisoquinolin-1-yl-[(3S)-3-(4-propan-2-ylanilino)piperidin-1-yl]methanone
SMILESCC(C)c1ccc(N[C@H]2CCCN(C(=O)c3nccc4ccccc34)C2)cc1
InChIInChI=1S/C24H27N3O/c1-17(2)18-9-11-20(12-10-18)26-21-7-5-15-27(16-21)24(28)23-22-8-4-3-6-19(22)13-14-25-23/h3-4,6,8-14,17,21,26H,5,7,15-16H2,1-2H3/t21-/m0/s1
InChIKeyKUGFCNNBENIBPR-NRFANRHFSA-N
MW373.50 g/mol
LogP5.07
Rot. Bonds4

About isoquinolin-1-yl-[(3S)-3-(4-propan-2-ylanilino)piperidin-1-yl]methanone

isoquinolin-1-yl-[(3S)-3-(4-propan-2-ylanilino)piperidin-1-yl]methanone (PubChem CID 42240610) has the molecular formula C24H27N3O and a molecular weight of 373.50 g/mol. Its IUPAC name is isoquinolin-1-yl-[(3S)-3-(4-propan-2-ylanilino)piperidin-1-yl]methanone.

Molecular Properties

Compound Nameisoquinolin-1-yl-[(3S)-3-(4-propan-2-ylanilino)piperidin-1-yl]methanone
PubChem CID42240610
Molecular FormulaC24H27N3O
Molecular Weight373.50 g/mol
Exact Mass373.22
IUPAC Nameisoquinolin-1-yl-[(3S)-3-(4-propan-2-ylanilino)piperidin-1-yl]methanone
SMILESCC(C)c1ccc(N[C@H]2CCCN(C(=O)c3nccc4ccccc34)C2)cc1
InChIInChI=1S/C24H27N3O/c1-17(2)18-9-11-20(12-10-18)26-21-7-5-15-27(16-21)24(28)23-22-8-4-3-6-19(22)13-14-25-23/h3-4,6,8-14,17,21,26H,5,7,15-16H2,1-2H3/t21-/m0/s1
InChIKeyKUGFCNNBENIBPR-NRFANRHFSA-N
XLogP5.07
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze isoquinolin-1-yl-[(3S)-3-(4-propan-2-ylanilino)piperidin-1-yl]methanone with MolForge

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Related Compounds

[3-(4-propan-2-ylanilino)piperidin-1-yl]-pyridin-3-ylmethanone
CID 24817805
isoquinolin-1-yl-[3-(methylamino)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119413779
[(3S)-3-hydroxypiperidin-1-yl]-isoquinolin-1-ylmethanone
CID 107224794
2-methylsulfanyl-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]ethanone
CID 45190494
1-[3-(4-propan-2-ylanilino)piperidin-1-yl]-2-sulfanylethanone
CID 146483126
methyl 4-[(3R)-3-(4-propan-2-ylanilino)piperidine-1-carbonyl]benzoate
CID 25275922
[(3S)-3-(4-propan-2-ylanilino)piperidin-1-yl]-thiophen-3-ylmethanone
CID 26392166
3-[3-(4-propan-2-ylanilino)piperidine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 24817289
methyl 6-[3-(4-propan-2-ylanilino)piperidine-1-carbonyl]pyridine-3-carboxylate
CID 24792970
1-[4-[3-(4-propan-2-ylanilino)piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 45235641
(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)-[(3R)-3-(4-propan-2-ylanilino)piperidin-1-yl]methanone
CID 95718612
1-[3-(4-propan-2-ylanilino)piperidin-1-yl]pent-4-en-1-one
CID 45245914

Frequently Asked Questions

What is the IUPAC name of isoquinolin-1-yl-[(3S)-3-(4-propan-2-ylanilino)piperidin-1-yl]methanone?
The IUPAC name of isoquinolin-1-yl-[(3S)-3-(4-propan-2-ylanilino)piperidin-1-yl]methanone (CID 42240610) is isoquinolin-1-yl-[(3S)-3-(4-propan-2-ylanilino)piperidin-1-yl]methanone.
What is the SMILES notation for isoquinolin-1-yl-[(3S)-3-(4-propan-2-ylanilino)piperidin-1-yl]methanone?
The canonical SMILES for isoquinolin-1-yl-[(3S)-3-(4-propan-2-ylanilino)piperidin-1-yl]methanone is CC(C)c1ccc(N[C@H]2CCCN(C(=O)c3nccc4ccccc34)C2)cc1.
What is the InChIKey of isoquinolin-1-yl-[(3S)-3-(4-propan-2-ylanilino)piperidin-1-yl]methanone?
The InChIKey is KUGFCNNBENIBPR-NRFANRHFSA-N. The full InChI is InChI=1S/C24H27N3O/c1-17(2)18-9-11-20(12-10-18)26-21-7-5-15-27(16-21)24(28)23-22-8-4-3-6-19(22)13-14-25-23/h3-4,6,8-14,17,21,26H,5,7,15-16H2,1-2H3/t21-/m0/s1.
What are the key properties of isoquinolin-1-yl-[(3S)-3-(4-propan-2-ylanilino)piperidin-1-yl]methanone?
isoquinolin-1-yl-[(3S)-3-(4-propan-2-ylanilino)piperidin-1-yl]methanone has a molecular weight of 373.50 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-1-yl-[(3S)-3-(4-propan-2-ylanilino)piperidin-1-yl]methanone is sourced from PubChem (CID 42240610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).