1-[4-[1-[(3E,6E)-6-(6-amino-3-pyridinyl)-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]phenyl]ethanone

C29H36N4O — CID 177354382

IUPAC1-[4-[1-[(3E,6E)-6-(6-amino-3-pyridinyl)-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]phenyl]ethanone
SMILESC=C(/C=C(\C)C(C)N1CCC(c2ccc(C(C)=O)cc2)CC1)/C(=C\C=N\C)c1ccc(N)nc1
InChIInChI=1S/C29H36N4O/c1-20(18-21(2)28(12-15-31-5)27-10-11-29(30)32-19-27)22(3)33-16-13-26(14-17-33)25-8-6-24(7-9-25)23(4)34/h6-12,15,18-19,22,26H,2,13-14,16-17H2,1,3-5H3,(H2,30,32)/b20-18+,28-12+,31-15+
InChIKeyCXWFBHIZJAMSKR-FTRPTXSTSA-N
MW456.63 g/mol
LogP5.72
Rot. Bonds8

About 1-[4-[1-[(3E,6E)-6-(6-amino-3-pyridinyl)-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]phenyl]ethanone

1-[4-[1-[(3E,6E)-6-(6-amino-3-pyridinyl)-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]phenyl]ethanone (PubChem CID 177354382) has the molecular formula C29H36N4O and a molecular weight of 456.63 g/mol. Its IUPAC name is 1-[4-[1-[(3E,6E)-6-(6-amino-3-pyridinyl)-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[1-[(3E,6E)-6-(6-amino-3-pyridinyl)-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]phenyl]ethanone
PubChem CID177354382
Molecular FormulaC29H36N4O
Molecular Weight456.63 g/mol
Exact Mass456.29
IUPAC Name1-[4-[1-[(3E,6E)-6-(6-amino-3-pyridinyl)-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]phenyl]ethanone
SMILESC=C(/C=C(\C)C(C)N1CCC(c2ccc(C(C)=O)cc2)CC1)/C(=C\C=N\C)c1ccc(N)nc1
InChIInChI=1S/C29H36N4O/c1-20(18-21(2)28(12-15-31-5)27-10-11-29(30)32-19-27)22(3)33-16-13-26(14-17-33)25-8-6-24(7-9-25)23(4)34/h6-12,15,18-19,22,26H,2,13-14,16-17H2,1,3-5H3,(H2,30,32)/b20-18+,28-12+,31-15+
InChIKeyCXWFBHIZJAMSKR-FTRPTXSTSA-N
XLogP5.72
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(2E,5E)-6,7-dimethyl-4-methylidene-1-methyliminoocta-2,5-dien-3-yl]pyridin-2-amine
CID 177354373
methyl 4-[1-[(3E,6E)-6-bromo-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]benzoate
CID 177356211
1-[4-[1-[(2E,5E)-2-methyl-5-(2-methyl-1,3-dihydroindazol-5-yl)-4-methylidene-7-methyliminohepta-2,5-dienyl]piperidin-4-yl]phenyl]ethanone
CID 177355574
2-[3-chloro-4-[4-(2-propylpentyl)piperazin-1-yl]anilino]-5-oxopentanamide;ethane;1-[4-[1-[(3E,6E)-6-[2-(methoxymethyl)-2,3-dihydro-1H-benzimidazol-5-yl]-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]phenyl]ethanone
CID 177355228
2-[4-[3,3-difluoro-1-[[1-[4-[1-[(3E,6E)-6-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-fluoroanilino]hex-5-enamide;ethane
CID 177355381
5-[1-(4-phenylpiperidin-1-yl)ethyl]pyridin-2-amine
CID 69324707
1-[4-[1-[(E)-4-[4-(2,3-dihydro-1H-indazol-5-yl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]phenyl]ethanone
CID 177355706
2,4-bis(4-phenylpiperidin-1-yl)pentan-3-one
CID 174394805
N-[5-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]acetamide
CID 176691997
5-(1-propan-2-ylazetidin-3-yl)pyridin-2-amine
CID 137417873
[4-(6-amino-3-pyridinyl)piperidin-1-yl]-(4-phenoxyphenyl)methanone
CID 139416324
methyl 4-[1-[1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoate
CID 177301314

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[(3E,6E)-6-(6-amino-3-pyridinyl)-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[1-[(3E,6E)-6-(6-amino-3-pyridinyl)-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]phenyl]ethanone (CID 177354382) is 1-[4-[1-[(3E,6E)-6-(6-amino-3-pyridinyl)-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[1-[(3E,6E)-6-(6-amino-3-pyridinyl)-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[1-[(3E,6E)-6-(6-amino-3-pyridinyl)-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]phenyl]ethanone is C=C(/C=C(\C)C(C)N1CCC(c2ccc(C(C)=O)cc2)CC1)/C(=C\C=N\C)c1ccc(N)nc1.
What is the InChIKey of 1-[4-[1-[(3E,6E)-6-(6-amino-3-pyridinyl)-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]phenyl]ethanone?
The InChIKey is CXWFBHIZJAMSKR-FTRPTXSTSA-N. The full InChI is InChI=1S/C29H36N4O/c1-20(18-21(2)28(12-15-31-5)27-10-11-29(30)32-19-27)22(3)33-16-13-26(14-17-33)25-8-6-24(7-9-25)23(4)34/h6-12,15,18-19,22,26H,2,13-14,16-17H2,1,3-5H3,(H2,30,32)/b20-18+,28-12+,31-15+.
What are the key properties of 1-[4-[1-[(3E,6E)-6-(6-amino-3-pyridinyl)-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]phenyl]ethanone?
1-[4-[1-[(3E,6E)-6-(6-amino-3-pyridinyl)-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]phenyl]ethanone has a molecular weight of 456.63 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[(3E,6E)-6-(6-amino-3-pyridinyl)-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]phenyl]ethanone is sourced from PubChem (CID 177354382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).