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

C29H35N5O — CID 70903813

IUPAC3-[8-[[1-(4,6-dimethyl-1,2,3,6-tetrahydropyridine-3-carbonyl)piperidin-4-yl]amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile
SMILESCC1=CC(C)NCC1C(=O)N1CCC(Nc2cc(C3C=C(C#N)C=CC3)cc3c2=CNCC=3)CC1
InChIInChI=1S/C29H35N5O/c1-19-12-20(2)32-18-26(19)29(35)34-10-7-25(8-11-34)33-28-15-24(14-23-6-9-31-17-27(23)28)22-5-3-4-21(13-22)16-30/h3-4,6,12-15,17,20,22,25-26,31-33H,5,7-11,18H2,1-2H3
InChIKeyFMKIPKJUQNKHFS-UHFFFAOYSA-N
MW469.63 g/mol
LogP2.26
Rot. Bonds4

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

3-[8-[[1-(4,6-dimethyl-1,2,3,6-tetrahydropyridine-3-carbonyl)piperidin-4-yl]amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile (PubChem CID 70903813) has the molecular formula C29H35N5O and a molecular weight of 469.63 g/mol. Its IUPAC name is 3-[8-[[1-(4,6-dimethyl-1,2,3,6-tetrahydropyridine-3-carbonyl)piperidin-4-yl]amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name3-[8-[[1-(4,6-dimethyl-1,2,3,6-tetrahydropyridine-3-carbonyl)piperidin-4-yl]amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile
PubChem CID70903813
Molecular FormulaC29H35N5O
Molecular Weight469.63 g/mol
Exact Mass469.28
IUPAC Name3-[8-[[1-(4,6-dimethyl-1,2,3,6-tetrahydropyridine-3-carbonyl)piperidin-4-yl]amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile
SMILESCC1=CC(C)NCC1C(=O)N1CCC(Nc2cc(C3C=C(C#N)C=CC3)cc3c2=CNCC=3)CC1
InChIInChI=1S/C29H35N5O/c1-19-12-20(2)32-18-26(19)29(35)34-10-7-25(8-11-34)33-28-15-24(14-23-6-9-31-17-27(23)28)22-5-3-4-21(13-22)16-30/h3-4,6,12-15,17,20,22,25-26,31-33H,5,7-11,18H2,1-2H3
InChIKeyFMKIPKJUQNKHFS-UHFFFAOYSA-N
XLogP2.26
TPSA80.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[8-[[1-(4,6-dimethyl-1,2,3,6-tetrahydropyridine-3-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-(4,6-dimethyl-1,2,3,6-tetrahydropyridine-3-carbonyl)piperidin-4-yl]amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 3-[8-[[1-(4,6-dimethyl-1,2,3,6-tetrahydropyridine-3-carbonyl)piperidin-4-yl]amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile (CID 70903813) is 3-[8-[[1-(4,6-dimethyl-1,2,3,6-tetrahydropyridine-3-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-(4,6-dimethyl-1,2,3,6-tetrahydropyridine-3-carbonyl)piperidin-4-yl]amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 3-[8-[[1-(4,6-dimethyl-1,2,3,6-tetrahydropyridine-3-carbonyl)piperidin-4-yl]amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile is CC1=CC(C)NCC1C(=O)N1CCC(Nc2cc(C3C=C(C#N)C=CC3)cc3c2=CNCC=3)CC1.
What is the InChIKey of 3-[8-[[1-(4,6-dimethyl-1,2,3,6-tetrahydropyridine-3-carbonyl)piperidin-4-yl]amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is FMKIPKJUQNKHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O/c1-19-12-20(2)32-18-26(19)29(35)34-10-7-25(8-11-34)33-28-15-24(14-23-6-9-31-17-27(23)28)22-5-3-4-21(13-22)16-30/h3-4,6,12-15,17,20,22,25-26,31-33H,5,7-11,18H2,1-2H3.
What are the key properties of 3-[8-[[1-(4,6-dimethyl-1,2,3,6-tetrahydropyridine-3-carbonyl)piperidin-4-yl]amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile?
3-[8-[[1-(4,6-dimethyl-1,2,3,6-tetrahydropyridine-3-carbonyl)piperidin-4-yl]amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 469.63 g/mol, XLogP of 2.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[[1-(4,6-dimethyl-1,2,3,6-tetrahydropyridine-3-carbonyl)piperidin-4-yl]amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 70903813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).