1-[3,5,5-trimethyl-2-oxo-4-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(piperidine-4-carbonylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]piperidine-4-carboxamide

C52H72N4O4 — CID 153399599

IUPAC1-[3,5,5-trimethyl-2-oxo-4-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(piperidine-4-carbonylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]piperidine-4-carboxamide
SMILESCC(C=CC=C(C)C=CC1=C(C)C(=O)C(NC(=O)C2CCNCC2)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(N2CCC(C(N)=O)CC2)CC1(C)C
InChIInChI=1S/C52H72N4O4/c1-35(17-13-19-37(3)21-23-43-39(5)47(57)45(33-51(43,7)8)55-50(60)42-25-29-54-30-26-42)15-11-12-16-36(2)18-14-20-38(4)22-24-44-40(6)48(58)46(34-52(44,9)10)56-31-27-41(28-32-56)49(53)59/h11-24,41-42,45-46,54H,25-34H2,1-10H3,(H2,53,59)(H,55,60)
InChIKeyMNJRYKVKGPNAHR-UHFFFAOYSA-N
MW817.17 g/mol
LogP9.23
Rot. Bonds14

About 1-[3,5,5-trimethyl-2-oxo-4-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(piperidine-4-carbonylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]piperidine-4-carboxamide

1-[3,5,5-trimethyl-2-oxo-4-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(piperidine-4-carbonylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]piperidine-4-carboxamide (PubChem CID 153399599) has the molecular formula C52H72N4O4 and a molecular weight of 817.17 g/mol. Its IUPAC name is 1-[3,5,5-trimethyl-2-oxo-4-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(piperidine-4-carbonylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3,5,5-trimethyl-2-oxo-4-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(piperidine-4-carbonylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]piperidine-4-carboxamide
PubChem CID153399599
Molecular FormulaC52H72N4O4
Molecular Weight817.17 g/mol
Exact Mass816.56
IUPAC Name1-[3,5,5-trimethyl-2-oxo-4-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(piperidine-4-carbonylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]piperidine-4-carboxamide
SMILESCC(C=CC=C(C)C=CC1=C(C)C(=O)C(NC(=O)C2CCNCC2)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(N2CCC(C(N)=O)CC2)CC1(C)C
InChIInChI=1S/C52H72N4O4/c1-35(17-13-19-37(3)21-23-43-39(5)47(57)45(33-51(43,7)8)55-50(60)42-25-29-54-30-26-42)15-11-12-16-36(2)18-14-20-38(4)22-24-44-40(6)48(58)46(34-52(44,9)10)56-31-27-41(28-32-56)49(53)59/h11-24,41-42,45-46,54H,25-34H2,1-10H3,(H2,53,59)(H,55,60)
InChIKeyMNJRYKVKGPNAHR-UHFFFAOYSA-N
XLogP9.23
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.17
LogP ≤ 59.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[3,5,5-trimethyl-2-oxo-4-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(piperidine-4-carbonylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5,5-trimethyl-2-oxo-4-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(piperidine-4-carbonylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[3,5,5-trimethyl-2-oxo-4-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(piperidine-4-carbonylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]piperidine-4-carboxamide (CID 153399599) is 1-[3,5,5-trimethyl-2-oxo-4-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(piperidine-4-carbonylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3,5,5-trimethyl-2-oxo-4-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(piperidine-4-carbonylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3,5,5-trimethyl-2-oxo-4-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(piperidine-4-carbonylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]piperidine-4-carboxamide is CC(C=CC=C(C)C=CC1=C(C)C(=O)C(NC(=O)C2CCNCC2)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(N2CCC(C(N)=O)CC2)CC1(C)C.
What is the InChIKey of 1-[3,5,5-trimethyl-2-oxo-4-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(piperidine-4-carbonylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]piperidine-4-carboxamide?
The InChIKey is MNJRYKVKGPNAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H72N4O4/c1-35(17-13-19-37(3)21-23-43-39(5)47(57)45(33-51(43,7)8)55-50(60)42-25-29-54-30-26-42)15-11-12-16-36(2)18-14-20-38(4)22-24-44-40(6)48(58)46(34-52(44,9)10)56-31-27-41(28-32-56)49(53)59/h11-24,41-42,45-46,54H,25-34H2,1-10H3,(H2,53,59)(H,55,60).
What are the key properties of 1-[3,5,5-trimethyl-2-oxo-4-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(piperidine-4-carbonylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]piperidine-4-carboxamide?
1-[3,5,5-trimethyl-2-oxo-4-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(piperidine-4-carbonylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]piperidine-4-carboxamide has a molecular weight of 817.17 g/mol, XLogP of 9.23, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5,5-trimethyl-2-oxo-4-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(piperidine-4-carbonylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]piperidine-4-carboxamide is sourced from PubChem (CID 153399599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).