2-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methyl]-1-methylidene-2,8-diazaspiro[4.5]decane

C18H26N2O — CID 143012993

IUPAC2-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methyl]-1-methylidene-2,8-diazaspiro[4.5]decane
SMILESC=C1N(CC2=CC=C(OC)C=CC2)CCC12CCNCC2
InChIInChI=1S/C18H26N2O/c1-15-18(8-11-19-12-9-18)10-13-20(15)14-16-4-3-5-17(21-2)7-6-16/h3,5-7,19H,1,4,8-14H2,2H3
InChIKeySMNRPHXDPIOWDK-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.99
Rot. Bonds3

About 2-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methyl]-1-methylidene-2,8-diazaspiro[4.5]decane

2-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methyl]-1-methylidene-2,8-diazaspiro[4.5]decane (PubChem CID 143012993) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 2-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methyl]-1-methylidene-2,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name2-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methyl]-1-methylidene-2,8-diazaspiro[4.5]decane
PubChem CID143012993
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name2-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methyl]-1-methylidene-2,8-diazaspiro[4.5]decane
SMILESC=C1N(CC2=CC=C(OC)C=CC2)CCC12CCNCC2
InChIInChI=1S/C18H26N2O/c1-15-18(8-11-19-12-9-18)10-13-20(15)14-16-4-3-5-17(21-2)7-6-16/h3,5-7,19H,1,4,8-14H2,2H3
InChIKeySMNRPHXDPIOWDK-UHFFFAOYSA-N
XLogP2.99
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methyl]-1-methylidene-2,8-diazaspiro[4.5]decane?
The IUPAC name of 2-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methyl]-1-methylidene-2,8-diazaspiro[4.5]decane (CID 143012993) is 2-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methyl]-1-methylidene-2,8-diazaspiro[4.5]decane.
What is the SMILES notation for 2-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methyl]-1-methylidene-2,8-diazaspiro[4.5]decane?
The canonical SMILES for 2-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methyl]-1-methylidene-2,8-diazaspiro[4.5]decane is C=C1N(CC2=CC=C(OC)C=CC2)CCC12CCNCC2.
What is the InChIKey of 2-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methyl]-1-methylidene-2,8-diazaspiro[4.5]decane?
The InChIKey is SMNRPHXDPIOWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-15-18(8-11-19-12-9-18)10-13-20(15)14-16-4-3-5-17(21-2)7-6-16/h3,5-7,19H,1,4,8-14H2,2H3.
What are the key properties of 2-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methyl]-1-methylidene-2,8-diazaspiro[4.5]decane?
2-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methyl]-1-methylidene-2,8-diazaspiro[4.5]decane has a molecular weight of 286.42 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methyl]-1-methylidene-2,8-diazaspiro[4.5]decane is sourced from PubChem (CID 143012993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).