1-[4-[(1-cyclobutylpiperidin-4-ylidene)methyl]-5-methylcyclohexa-1,3-dien-1-yl]-3-methoxycycloheptan-1-ol

C25H39NO2 — CID 123782771

IUPAC1-[4-[(1-cyclobutylpiperidin-4-ylidene)methyl]-5-methylcyclohexa-1,3-dien-1-yl]-3-methoxycycloheptan-1-ol
SMILESCOC1CCCCC(O)(C2=CC=C(C=C3CCN(C4CCC4)CC3)C(C)C2)C1
InChIInChI=1S/C25H39NO2/c1-19-16-22(25(27)13-4-3-8-24(18-25)28-2)10-9-21(19)17-20-11-14-26(15-12-20)23-6-5-7-23/h9-10,17,19,23-24,27H,3-8,11-16,18H2,1-2H3
InChIKeyMORDYIFBEIPFTG-UHFFFAOYSA-N
MW385.59 g/mol
LogP5.16
Rot. Bonds4

About 1-[4-[(1-cyclobutylpiperidin-4-ylidene)methyl]-5-methylcyclohexa-1,3-dien-1-yl]-3-methoxycycloheptan-1-ol

1-[4-[(1-cyclobutylpiperidin-4-ylidene)methyl]-5-methylcyclohexa-1,3-dien-1-yl]-3-methoxycycloheptan-1-ol (PubChem CID 123782771) has the molecular formula C25H39NO2 and a molecular weight of 385.59 g/mol. Its IUPAC name is 1-[4-[(1-cyclobutylpiperidin-4-ylidene)methyl]-5-methylcyclohexa-1,3-dien-1-yl]-3-methoxycycloheptan-1-ol.

Molecular Properties

Compound Name1-[4-[(1-cyclobutylpiperidin-4-ylidene)methyl]-5-methylcyclohexa-1,3-dien-1-yl]-3-methoxycycloheptan-1-ol
PubChem CID123782771
Molecular FormulaC25H39NO2
Molecular Weight385.59 g/mol
Exact Mass385.30
IUPAC Name1-[4-[(1-cyclobutylpiperidin-4-ylidene)methyl]-5-methylcyclohexa-1,3-dien-1-yl]-3-methoxycycloheptan-1-ol
SMILESCOC1CCCCC(O)(C2=CC=C(C=C3CCN(C4CCC4)CC3)C(C)C2)C1
InChIInChI=1S/C25H39NO2/c1-19-16-22(25(27)13-4-3-8-24(18-25)28-2)10-9-21(19)17-20-11-14-26(15-12-20)23-6-5-7-23/h9-10,17,19,23-24,27H,3-8,11-16,18H2,1-2H3
InChIKeyMORDYIFBEIPFTG-UHFFFAOYSA-N
XLogP5.16
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.59
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[(E)-(1-cyclobutylazepan-4-ylidene)methyl]cyclohexa-1,3-dien-1-yl]oxan-4-ol
CID 71276615
1-[4-[(1-Cyclobutylpiperidin-4-ylidene)methyl]cyclohexa-1,5-dien-1-yl]-4-propylpentane-1,5-diol
CID 123280097
1-[4-[(1-Cyclobutylpiperidin-4-ylidene)methyl]cyclohepta-1,3,5-trien-1-yl]-4-(methoxymethyl)cyclohexan-1-ol
CID 123293406
6-(1-Cyclobutylpiperidin-4-ylidene)-1-cyclopentyl-2,5-dimethylhexa-2,4-dien-1-ol
CID 123726167

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1-cyclobutylpiperidin-4-ylidene)methyl]-5-methylcyclohexa-1,3-dien-1-yl]-3-methoxycycloheptan-1-ol?
The IUPAC name of 1-[4-[(1-cyclobutylpiperidin-4-ylidene)methyl]-5-methylcyclohexa-1,3-dien-1-yl]-3-methoxycycloheptan-1-ol (CID 123782771) is 1-[4-[(1-cyclobutylpiperidin-4-ylidene)methyl]-5-methylcyclohexa-1,3-dien-1-yl]-3-methoxycycloheptan-1-ol.
What is the SMILES notation for 1-[4-[(1-cyclobutylpiperidin-4-ylidene)methyl]-5-methylcyclohexa-1,3-dien-1-yl]-3-methoxycycloheptan-1-ol?
The canonical SMILES for 1-[4-[(1-cyclobutylpiperidin-4-ylidene)methyl]-5-methylcyclohexa-1,3-dien-1-yl]-3-methoxycycloheptan-1-ol is COC1CCCCC(O)(C2=CC=C(C=C3CCN(C4CCC4)CC3)C(C)C2)C1.
What is the InChIKey of 1-[4-[(1-cyclobutylpiperidin-4-ylidene)methyl]-5-methylcyclohexa-1,3-dien-1-yl]-3-methoxycycloheptan-1-ol?
The InChIKey is MORDYIFBEIPFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO2/c1-19-16-22(25(27)13-4-3-8-24(18-25)28-2)10-9-21(19)17-20-11-14-26(15-12-20)23-6-5-7-23/h9-10,17,19,23-24,27H,3-8,11-16,18H2,1-2H3.
What are the key properties of 1-[4-[(1-cyclobutylpiperidin-4-ylidene)methyl]-5-methylcyclohexa-1,3-dien-1-yl]-3-methoxycycloheptan-1-ol?
1-[4-[(1-cyclobutylpiperidin-4-ylidene)methyl]-5-methylcyclohexa-1,3-dien-1-yl]-3-methoxycycloheptan-1-ol has a molecular weight of 385.59 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1-cyclobutylpiperidin-4-ylidene)methyl]-5-methylcyclohexa-1,3-dien-1-yl]-3-methoxycycloheptan-1-ol is sourced from PubChem (CID 123782771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).