3-acetyl-1-cyclopentyl-4,6-dimethyl-5-[(Z)-1-[[(3Z,5Z)-5-piperidin-4-ylhepta-1,3,5-trien-2-yl]amino]ethenyliminomethyl]pyridin-2-one

C29H40N4O2 — CID 170754760

IUPAC3-acetyl-1-cyclopentyl-4,6-dimethyl-5-[(Z)-1-[[(3Z,5Z)-5-piperidin-4-ylhepta-1,3,5-trien-2-yl]amino]ethenyliminomethyl]pyridin-2-one
SMILESC=C(/C=C\C(=C/C)C1CCNCC1)NC(=C)/N=C\c1c(C)c(C(C)=O)c(=O)n(C2CCCC2)c1C
InChIInChI=1S/C29H40N4O2/c1-7-24(25-14-16-30-17-15-25)13-12-19(2)32-23(6)31-18-27-20(3)28(22(5)34)29(35)33(21(27)4)26-10-8-9-11-26/h7,12-13,18,25-26,30,32H,2,6,8-11,14-17H2,1,3-5H3/b13-12-,24-7+,31-18-
InChIKeyOWDQZUMXWAJOHS-NLPYXYEZSA-N
MW476.67 g/mol
LogP5.28
Rot. Bonds9

About 3-acetyl-1-cyclopentyl-4,6-dimethyl-5-[(Z)-1-[[(3Z,5Z)-5-piperidin-4-ylhepta-1,3,5-trien-2-yl]amino]ethenyliminomethyl]pyridin-2-one

3-acetyl-1-cyclopentyl-4,6-dimethyl-5-[(Z)-1-[[(3Z,5Z)-5-piperidin-4-ylhepta-1,3,5-trien-2-yl]amino]ethenyliminomethyl]pyridin-2-one (PubChem CID 170754760) has the molecular formula C29H40N4O2 and a molecular weight of 476.67 g/mol. Its IUPAC name is 3-acetyl-1-cyclopentyl-4,6-dimethyl-5-[(Z)-1-[[(3Z,5Z)-5-piperidin-4-ylhepta-1,3,5-trien-2-yl]amino]ethenyliminomethyl]pyridin-2-one.

Molecular Properties

Compound Name3-acetyl-1-cyclopentyl-4,6-dimethyl-5-[(Z)-1-[[(3Z,5Z)-5-piperidin-4-ylhepta-1,3,5-trien-2-yl]amino]ethenyliminomethyl]pyridin-2-one
PubChem CID170754760
Molecular FormulaC29H40N4O2
Molecular Weight476.67 g/mol
Exact Mass476.32
IUPAC Name3-acetyl-1-cyclopentyl-4,6-dimethyl-5-[(Z)-1-[[(3Z,5Z)-5-piperidin-4-ylhepta-1,3,5-trien-2-yl]amino]ethenyliminomethyl]pyridin-2-one
SMILESC=C(/C=C\C(=C/C)C1CCNCC1)NC(=C)/N=C\c1c(C)c(C(C)=O)c(=O)n(C2CCCC2)c1C
InChIInChI=1S/C29H40N4O2/c1-7-24(25-14-16-30-17-15-25)13-12-19(2)32-23(6)31-18-27-20(3)28(22(5)34)29(35)33(21(27)4)26-10-8-9-11-26/h7,12-13,18,25-26,30,32H,2,6,8-11,14-17H2,1,3-5H3/b13-12-,24-7+,31-18-
InChIKeyOWDQZUMXWAJOHS-NLPYXYEZSA-N
XLogP5.28
TPSA75.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.67
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-cyclopentyl-4,6-dimethyl-5-[(Z)-1-[[(3Z,5Z)-5-piperidin-4-ylhepta-1,3,5-trien-2-yl]amino]ethenyliminomethyl]pyridin-2-one?
The IUPAC name of 3-acetyl-1-cyclopentyl-4,6-dimethyl-5-[(Z)-1-[[(3Z,5Z)-5-piperidin-4-ylhepta-1,3,5-trien-2-yl]amino]ethenyliminomethyl]pyridin-2-one (CID 170754760) is 3-acetyl-1-cyclopentyl-4,6-dimethyl-5-[(Z)-1-[[(3Z,5Z)-5-piperidin-4-ylhepta-1,3,5-trien-2-yl]amino]ethenyliminomethyl]pyridin-2-one.
What is the SMILES notation for 3-acetyl-1-cyclopentyl-4,6-dimethyl-5-[(Z)-1-[[(3Z,5Z)-5-piperidin-4-ylhepta-1,3,5-trien-2-yl]amino]ethenyliminomethyl]pyridin-2-one?
The canonical SMILES for 3-acetyl-1-cyclopentyl-4,6-dimethyl-5-[(Z)-1-[[(3Z,5Z)-5-piperidin-4-ylhepta-1,3,5-trien-2-yl]amino]ethenyliminomethyl]pyridin-2-one is C=C(/C=C\C(=C/C)C1CCNCC1)NC(=C)/N=C\c1c(C)c(C(C)=O)c(=O)n(C2CCCC2)c1C.
What is the InChIKey of 3-acetyl-1-cyclopentyl-4,6-dimethyl-5-[(Z)-1-[[(3Z,5Z)-5-piperidin-4-ylhepta-1,3,5-trien-2-yl]amino]ethenyliminomethyl]pyridin-2-one?
The InChIKey is OWDQZUMXWAJOHS-NLPYXYEZSA-N. The full InChI is InChI=1S/C29H40N4O2/c1-7-24(25-14-16-30-17-15-25)13-12-19(2)32-23(6)31-18-27-20(3)28(22(5)34)29(35)33(21(27)4)26-10-8-9-11-26/h7,12-13,18,25-26,30,32H,2,6,8-11,14-17H2,1,3-5H3/b13-12-,24-7+,31-18-.
What are the key properties of 3-acetyl-1-cyclopentyl-4,6-dimethyl-5-[(Z)-1-[[(3Z,5Z)-5-piperidin-4-ylhepta-1,3,5-trien-2-yl]amino]ethenyliminomethyl]pyridin-2-one?
3-acetyl-1-cyclopentyl-4,6-dimethyl-5-[(Z)-1-[[(3Z,5Z)-5-piperidin-4-ylhepta-1,3,5-trien-2-yl]amino]ethenyliminomethyl]pyridin-2-one has a molecular weight of 476.67 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-cyclopentyl-4,6-dimethyl-5-[(Z)-1-[[(3Z,5Z)-5-piperidin-4-ylhepta-1,3,5-trien-2-yl]amino]ethenyliminomethyl]pyridin-2-one is sourced from PubChem (CID 170754760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).