1-[4-tert-butyl-2-(4,4-dimethylcyclohexyl)-5-[1-(propylamino)ethyl]-2,5-dihydro-1H-cyclopenta[b]pyridin-6-yl]propan-1-one;2,3,6-trimethylhepta-1,6-diene

C38H64N2O — CID 142310743

IUPAC1-[4-tert-butyl-2-(4,4-dimethylcyclohexyl)-5-[1-(propylamino)ethyl]-2,5-dihydro-1H-cyclopenta[b]pyridin-6-yl]propan-1-one;2,3,6-trimethylhepta-1,6-diene
SMILESC=C(C)CCC(C)C(=C)C.CCCNC(C)C1C(C(=O)CC)=CC2=C1C(C(C)(C)C)=CC(C1CCC(C)(C)CC1)N2
InChIInChI=1S/C28H46N2O.C10H18/c1-9-15-29-18(3)25-20(24(31)10-2)16-23-26(25)21(27(4,5)6)17-22(30-23)19-11-13-28(7,8)14-12-19;1-8(2)6-7-10(5)9(3)4/h16-19,22,25,29-30H,9-15H2,1-8H3;10H,1,3,6-7H2,2,4-5H3
InChIKeySJQLHIRYBABPBC-UHFFFAOYSA-N
MW564.94 g/mol
LogP9.88
Rot. Bonds11

About 1-[4-tert-butyl-2-(4,4-dimethylcyclohexyl)-5-[1-(propylamino)ethyl]-2,5-dihydro-1H-cyclopenta[b]pyridin-6-yl]propan-1-one;2,3,6-trimethylhepta-1,6-diene

1-[4-tert-butyl-2-(4,4-dimethylcyclohexyl)-5-[1-(propylamino)ethyl]-2,5-dihydro-1H-cyclopenta[b]pyridin-6-yl]propan-1-one;2,3,6-trimethylhepta-1,6-diene (PubChem CID 142310743) has the molecular formula C38H64N2O and a molecular weight of 564.94 g/mol. Its IUPAC name is 1-[4-tert-butyl-2-(4,4-dimethylcyclohexyl)-5-[1-(propylamino)ethyl]-2,5-dihydro-1H-cyclopenta[b]pyridin-6-yl]propan-1-one;2,3,6-trimethylhepta-1,6-diene.

Molecular Properties

Compound Name1-[4-tert-butyl-2-(4,4-dimethylcyclohexyl)-5-[1-(propylamino)ethyl]-2,5-dihydro-1H-cyclopenta[b]pyridin-6-yl]propan-1-one;2,3,6-trimethylhepta-1,6-diene
PubChem CID142310743
Molecular FormulaC38H64N2O
Molecular Weight564.94 g/mol
Exact Mass564.50
IUPAC Name1-[4-tert-butyl-2-(4,4-dimethylcyclohexyl)-5-[1-(propylamino)ethyl]-2,5-dihydro-1H-cyclopenta[b]pyridin-6-yl]propan-1-one;2,3,6-trimethylhepta-1,6-diene
SMILESC=C(C)CCC(C)C(=C)C.CCCNC(C)C1C(C(=O)CC)=CC2=C1C(C(C)(C)C)=CC(C1CCC(C)(C)CC1)N2
InChIInChI=1S/C28H46N2O.C10H18/c1-9-15-29-18(3)25-20(24(31)10-2)16-23-26(25)21(27(4,5)6)17-22(30-23)19-11-13-28(7,8)14-12-19;1-8(2)6-7-10(5)9(3)4/h16-19,22,25,29-30H,9-15H2,1-8H3;10H,1,3,6-7H2,2,4-5H3
InChIKeySJQLHIRYBABPBC-UHFFFAOYSA-N
XLogP9.88
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.94
LogP ≤ 59.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4E,5Z)-4-(3,3-dimethylpentan-2-ylidene)-7-methyl-6-[(4-methylcyclohexyl)methyl]-1-[(2R)-2-methyl-5-[3-methyl-2-propyl-7-(3H-pyrazol-5-yl)heptyl]piperidin-4-yl]octa-5,7-dien-2-one
CID 170603302
(2S)-N-[(2R)-butan-2-yl]-2-methylbutan-1-amine;1,4-diethylcyclohexane;3-[(4-fluorocyclohexyl)methyl]-6-(2-methylbutan-2-yl)-5-(2-oxobutyl)-1H-pyridin-2-one;(5R)-5-[[(2S)-2-methylbutyl]amino]-1-[1,4,4-trimethyl-2-[(1Z)-3-methyl-2-[(4-methylcyclohexyl)methyl]buta-1,3-dienyl]cyclopent-2-en-1-yl]hexan-1-one;2-methylheptane;(3R)-3-methylheptane
CID 170603449
[2-(3-Methylcyclohex-2-en-1-yl)-3-methylidene-6-oxo-5-pentyl-4-(propan-2-ylamino)cyclohexa-1,4-dien-1-yl]mercury;prop-1-ene
CID 177210314
1-[4-tert-butyl-2-(4,4-dimethylcyclohexyl)-5-[1-(propylamino)ethyl]-2,5-dihydro-1H-cyclopenta[b]pyridin-6-yl]propan-1-one
CID 142310744
(E)-2-[(E)-2-aminoprop-1-enyl]-1-cyclohexyl-5-(cyclohexylamino)pent-2-en-1-one
CID 142997480
1-But-1-en-2-yl-4-ethyl-3,3-dimethyl-6-[(4-methylcyclohexyl)methyl]-2,4-dihydroindol-5-one
CID 170602995
[2-(3-Methylcyclohex-2-en-1-yl)-3-methylidene-6-oxo-5-pentyl-4-(propan-2-ylamino)cyclohexa-1,4-dien-1-yl]mercury
CID 177210315

Frequently Asked Questions

What is the IUPAC name of 1-[4-tert-butyl-2-(4,4-dimethylcyclohexyl)-5-[1-(propylamino)ethyl]-2,5-dihydro-1H-cyclopenta[b]pyridin-6-yl]propan-1-one;2,3,6-trimethylhepta-1,6-diene?
The IUPAC name of 1-[4-tert-butyl-2-(4,4-dimethylcyclohexyl)-5-[1-(propylamino)ethyl]-2,5-dihydro-1H-cyclopenta[b]pyridin-6-yl]propan-1-one;2,3,6-trimethylhepta-1,6-diene (CID 142310743) is 1-[4-tert-butyl-2-(4,4-dimethylcyclohexyl)-5-[1-(propylamino)ethyl]-2,5-dihydro-1H-cyclopenta[b]pyridin-6-yl]propan-1-one;2,3,6-trimethylhepta-1,6-diene.
What is the SMILES notation for 1-[4-tert-butyl-2-(4,4-dimethylcyclohexyl)-5-[1-(propylamino)ethyl]-2,5-dihydro-1H-cyclopenta[b]pyridin-6-yl]propan-1-one;2,3,6-trimethylhepta-1,6-diene?
The canonical SMILES for 1-[4-tert-butyl-2-(4,4-dimethylcyclohexyl)-5-[1-(propylamino)ethyl]-2,5-dihydro-1H-cyclopenta[b]pyridin-6-yl]propan-1-one;2,3,6-trimethylhepta-1,6-diene is C=C(C)CCC(C)C(=C)C.CCCNC(C)C1C(C(=O)CC)=CC2=C1C(C(C)(C)C)=CC(C1CCC(C)(C)CC1)N2.
What is the InChIKey of 1-[4-tert-butyl-2-(4,4-dimethylcyclohexyl)-5-[1-(propylamino)ethyl]-2,5-dihydro-1H-cyclopenta[b]pyridin-6-yl]propan-1-one;2,3,6-trimethylhepta-1,6-diene?
The InChIKey is SJQLHIRYBABPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N2O.C10H18/c1-9-15-29-18(3)25-20(24(31)10-2)16-23-26(25)21(27(4,5)6)17-22(30-23)19-11-13-28(7,8)14-12-19;1-8(2)6-7-10(5)9(3)4/h16-19,22,25,29-30H,9-15H2,1-8H3;10H,1,3,6-7H2,2,4-5H3.
What are the key properties of 1-[4-tert-butyl-2-(4,4-dimethylcyclohexyl)-5-[1-(propylamino)ethyl]-2,5-dihydro-1H-cyclopenta[b]pyridin-6-yl]propan-1-one;2,3,6-trimethylhepta-1,6-diene?
1-[4-tert-butyl-2-(4,4-dimethylcyclohexyl)-5-[1-(propylamino)ethyl]-2,5-dihydro-1H-cyclopenta[b]pyridin-6-yl]propan-1-one;2,3,6-trimethylhepta-1,6-diene has a molecular weight of 564.94 g/mol, XLogP of 9.88, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-tert-butyl-2-(4,4-dimethylcyclohexyl)-5-[1-(propylamino)ethyl]-2,5-dihydro-1H-cyclopenta[b]pyridin-6-yl]propan-1-one;2,3,6-trimethylhepta-1,6-diene is sourced from PubChem (CID 142310743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).