3-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]-3,9-diazaspiro[5.5]undecane

C17H28N2 — CID 143590776

IUPAC3-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]-3,9-diazaspiro[5.5]undecane
SMILESCC1CC=CC=C1CN1CCC2(CCNCC2)CC1
InChIInChI=1S/C17H28N2/c1-15-4-2-3-5-16(15)14-19-12-8-17(9-13-19)6-10-18-11-7-17/h2-3,5,15,18H,4,6-14H2,1H3
InChIKeyITNZUHFRLBJYFY-UHFFFAOYSA-N
MW260.42 g/mol
LogP2.97
Rot. Bonds2

About 3-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]-3,9-diazaspiro[5.5]undecane

3-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]-3,9-diazaspiro[5.5]undecane (PubChem CID 143590776) has the molecular formula C17H28N2 and a molecular weight of 260.42 g/mol. Its IUPAC name is 3-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name3-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]-3,9-diazaspiro[5.5]undecane
PubChem CID143590776
Molecular FormulaC17H28N2
Molecular Weight260.42 g/mol
Exact Mass260.23
IUPAC Name3-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]-3,9-diazaspiro[5.5]undecane
SMILESCC1CC=CC=C1CN1CCC2(CCNCC2)CC1
InChIInChI=1S/C17H28N2/c1-15-4-2-3-5-16(15)14-19-12-8-17(9-13-19)6-10-18-11-7-17/h2-3,5,15,18H,4,6-14H2,1H3
InChIKeyITNZUHFRLBJYFY-UHFFFAOYSA-N
XLogP2.97
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.42
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 3-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]-3,9-diazaspiro[5.5]undecane (CID 143590776) is 3-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 3-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 3-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]-3,9-diazaspiro[5.5]undecane is CC1CC=CC=C1CN1CCC2(CCNCC2)CC1.
What is the InChIKey of 3-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]-3,9-diazaspiro[5.5]undecane?
The InChIKey is ITNZUHFRLBJYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2/c1-15-4-2-3-5-16(15)14-19-12-8-17(9-13-19)6-10-18-11-7-17/h2-3,5,15,18H,4,6-14H2,1H3.
What are the key properties of 3-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]-3,9-diazaspiro[5.5]undecane?
3-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]-3,9-diazaspiro[5.5]undecane has a molecular weight of 260.42 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 143590776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).