3-[8-[[1-(5-methyl-1,2-dihydropyridine-6-carbonyl)piperidin-4-yl]amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile

C28H31N5O — CID 88905197

IUPAC3-[8-[[1-(5-methyl-1,2-dihydropyridine-6-carbonyl)piperidin-4-yl]amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile
SMILESCC1=C(C(=O)N2CCC(Nc3cc(C4C=C(C#N)C=CC4)cc4c3=CNCC=4)CC2)NCC=C1
InChIInChI=1S/C28H31N5O/c1-19-4-3-10-31-27(19)28(34)33-12-8-24(9-13-33)32-26-16-23(15-22-7-11-30-18-25(22)26)21-6-2-5-20(14-21)17-29/h2-5,7,14-16,18,21,24,30-32H,6,8-13H2,1H3
InChIKeyKQIMWDPGJQMADX-UHFFFAOYSA-N
MW453.59 g/mol
LogP2.14
Rot. Bonds4

About 3-[8-[[1-(5-methyl-1,2-dihydropyridine-6-carbonyl)piperidin-4-yl]amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile

3-[8-[[1-(5-methyl-1,2-dihydropyridine-6-carbonyl)piperidin-4-yl]amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile (PubChem CID 88905197) has the molecular formula C28H31N5O and a molecular weight of 453.59 g/mol. Its IUPAC name is 3-[8-[[1-(5-methyl-1,2-dihydropyridine-6-carbonyl)piperidin-4-yl]amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name3-[8-[[1-(5-methyl-1,2-dihydropyridine-6-carbonyl)piperidin-4-yl]amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile
PubChem CID88905197
Molecular FormulaC28H31N5O
Molecular Weight453.59 g/mol
Exact Mass453.25
IUPAC Name3-[8-[[1-(5-methyl-1,2-dihydropyridine-6-carbonyl)piperidin-4-yl]amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile
SMILESCC1=C(C(=O)N2CCC(Nc3cc(C4C=C(C#N)C=CC4)cc4c3=CNCC=4)CC2)NCC=C1
InChIInChI=1S/C28H31N5O/c1-19-4-3-10-31-27(19)28(34)33-12-8-24(9-13-33)32-26-16-23(15-22-7-11-30-18-25(22)26)21-6-2-5-20(14-21)17-29/h2-5,7,14-16,18,21,24,30-32H,6,8-13H2,1H3
InChIKeyKQIMWDPGJQMADX-UHFFFAOYSA-N
XLogP2.14
TPSA80.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[8-[[1-(5-methyl-1,2-dihydropyridine-6-carbonyl)piperidin-4-yl]amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[8-[[1-(5-methyl-1,2-dihydropyridine-6-carbonyl)piperidin-4-yl]amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 3-[8-[[1-(5-methyl-1,2-dihydropyridine-6-carbonyl)piperidin-4-yl]amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile (CID 88905197) is 3-[8-[[1-(5-methyl-1,2-dihydropyridine-6-carbonyl)piperidin-4-yl]amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 3-[8-[[1-(5-methyl-1,2-dihydropyridine-6-carbonyl)piperidin-4-yl]amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 3-[8-[[1-(5-methyl-1,2-dihydropyridine-6-carbonyl)piperidin-4-yl]amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile is CC1=C(C(=O)N2CCC(Nc3cc(C4C=C(C#N)C=CC4)cc4c3=CNCC=4)CC2)NCC=C1.
What is the InChIKey of 3-[8-[[1-(5-methyl-1,2-dihydropyridine-6-carbonyl)piperidin-4-yl]amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is KQIMWDPGJQMADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O/c1-19-4-3-10-31-27(19)28(34)33-12-8-24(9-13-33)32-26-16-23(15-22-7-11-30-18-25(22)26)21-6-2-5-20(14-21)17-29/h2-5,7,14-16,18,21,24,30-32H,6,8-13H2,1H3.
What are the key properties of 3-[8-[[1-(5-methyl-1,2-dihydropyridine-6-carbonyl)piperidin-4-yl]amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile?
3-[8-[[1-(5-methyl-1,2-dihydropyridine-6-carbonyl)piperidin-4-yl]amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 453.59 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[[1-(5-methyl-1,2-dihydropyridine-6-carbonyl)piperidin-4-yl]amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 88905197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).