4-[1-[4-(5-acetyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)-5,7-diethylcyclohepta-1,4,6-triene-1-carbonyl]piperidin-4-yl]benzonitrile

C32H37N5O2 — CID 176574155

IUPAC4-[1-[4-(5-acetyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)-5,7-diethylcyclohepta-1,4,6-triene-1-carbonyl]piperidin-4-yl]benzonitrile
SMILESCCC1=CC(CC)=C(c2nc3c([nH]2)CN(C(C)=O)CC3)CC=C1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C32H37N5O2/c1-4-23-18-24(5-2)28(11-10-27(23)31-34-29-14-17-37(21(3)38)20-30(29)35-31)32(39)36-15-12-26(13-16-36)25-8-6-22(19-33)7-9-25/h6-9,11,18,26H,4-5,10,12-17,20H2,1-3H3,(H,34,35)
InChIKeyBFCUTTFYCHXRIK-UHFFFAOYSA-N
MW523.68 g/mol
LogP5.42
Rot. Bonds5

About 4-[1-[4-(5-acetyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)-5,7-diethylcyclohepta-1,4,6-triene-1-carbonyl]piperidin-4-yl]benzonitrile

4-[1-[4-(5-acetyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)-5,7-diethylcyclohepta-1,4,6-triene-1-carbonyl]piperidin-4-yl]benzonitrile (PubChem CID 176574155) has the molecular formula C32H37N5O2 and a molecular weight of 523.68 g/mol. Its IUPAC name is 4-[1-[4-(5-acetyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)-5,7-diethylcyclohepta-1,4,6-triene-1-carbonyl]piperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[4-(5-acetyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)-5,7-diethylcyclohepta-1,4,6-triene-1-carbonyl]piperidin-4-yl]benzonitrile
PubChem CID176574155
Molecular FormulaC32H37N5O2
Molecular Weight523.68 g/mol
Exact Mass523.29
IUPAC Name4-[1-[4-(5-acetyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)-5,7-diethylcyclohepta-1,4,6-triene-1-carbonyl]piperidin-4-yl]benzonitrile
SMILESCCC1=CC(CC)=C(c2nc3c([nH]2)CN(C(C)=O)CC3)CC=C1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C32H37N5O2/c1-4-23-18-24(5-2)28(11-10-27(23)31-34-29-14-17-37(21(3)38)20-30(29)35-31)32(39)36-15-12-26(13-16-36)25-8-6-22(19-33)7-9-25/h6-9,11,18,26H,4-5,10,12-17,20H2,1-3H3,(H,34,35)
InChIKeyBFCUTTFYCHXRIK-UHFFFAOYSA-N
XLogP5.42
TPSA93.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.68
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[1-[4-(5-acetyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)-5,7-diethylcyclohepta-1,4,6-triene-1-carbonyl]piperidin-4-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(5-acetyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)-5,7-diethylcyclohepta-1,4,6-triene-1-carbonyl]piperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[4-(5-acetyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)-5,7-diethylcyclohepta-1,4,6-triene-1-carbonyl]piperidin-4-yl]benzonitrile (CID 176574155) is 4-[1-[4-(5-acetyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)-5,7-diethylcyclohepta-1,4,6-triene-1-carbonyl]piperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[4-(5-acetyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)-5,7-diethylcyclohepta-1,4,6-triene-1-carbonyl]piperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[4-(5-acetyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)-5,7-diethylcyclohepta-1,4,6-triene-1-carbonyl]piperidin-4-yl]benzonitrile is CCC1=CC(CC)=C(c2nc3c([nH]2)CN(C(C)=O)CC3)CC=C1C(=O)N1CCC(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[1-[4-(5-acetyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)-5,7-diethylcyclohepta-1,4,6-triene-1-carbonyl]piperidin-4-yl]benzonitrile?
The InChIKey is BFCUTTFYCHXRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O2/c1-4-23-18-24(5-2)28(11-10-27(23)31-34-29-14-17-37(21(3)38)20-30(29)35-31)32(39)36-15-12-26(13-16-36)25-8-6-22(19-33)7-9-25/h6-9,11,18,26H,4-5,10,12-17,20H2,1-3H3,(H,34,35).
What are the key properties of 4-[1-[4-(5-acetyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)-5,7-diethylcyclohepta-1,4,6-triene-1-carbonyl]piperidin-4-yl]benzonitrile?
4-[1-[4-(5-acetyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)-5,7-diethylcyclohepta-1,4,6-triene-1-carbonyl]piperidin-4-yl]benzonitrile has a molecular weight of 523.68 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(5-acetyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)-5,7-diethylcyclohepta-1,4,6-triene-1-carbonyl]piperidin-4-yl]benzonitrile is sourced from PubChem (CID 176574155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).