4-(cyclohexa-1,5-dien-1-ylmethyl)-8-(cyclopropylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one

C18H27N3O — CID 137422719

IUPAC4-(cyclohexa-1,5-dien-1-ylmethyl)-8-(cyclopropylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one
SMILESO=C1CN(CC2=CCCC=C2)C2(CCN(CC3CC3)CC2)N1
InChIInChI=1S/C18H27N3O/c22-17-14-21(13-15-4-2-1-3-5-15)18(19-17)8-10-20(11-9-18)12-16-6-7-16/h2,4-5,16H,1,3,6-14H2,(H,19,22)
InChIKeyAIKYTGOIHYQKGP-UHFFFAOYSA-N
MW301.43 g/mol
LogP1.90
Rot. Bonds4

About 4-(cyclohexa-1,5-dien-1-ylmethyl)-8-(cyclopropylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one

4-(cyclohexa-1,5-dien-1-ylmethyl)-8-(cyclopropylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one (PubChem CID 137422719) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 4-(cyclohexa-1,5-dien-1-ylmethyl)-8-(cyclopropylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name4-(cyclohexa-1,5-dien-1-ylmethyl)-8-(cyclopropylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one
PubChem CID137422719
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name4-(cyclohexa-1,5-dien-1-ylmethyl)-8-(cyclopropylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one
SMILESO=C1CN(CC2=CCCC=C2)C2(CCN(CC3CC3)CC2)N1
InChIInChI=1S/C18H27N3O/c22-17-14-21(13-15-4-2-1-3-5-15)18(19-17)8-10-20(11-9-18)12-16-6-7-16/h2,4-5,16H,1,3,6-14H2,(H,19,22)
InChIKeyAIKYTGOIHYQKGP-UHFFFAOYSA-N
XLogP1.90
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexa-1,5-dien-1-ylmethyl)-8-(cyclopropylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one?
The IUPAC name of 4-(cyclohexa-1,5-dien-1-ylmethyl)-8-(cyclopropylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one (CID 137422719) is 4-(cyclohexa-1,5-dien-1-ylmethyl)-8-(cyclopropylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for 4-(cyclohexa-1,5-dien-1-ylmethyl)-8-(cyclopropylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one?
The canonical SMILES for 4-(cyclohexa-1,5-dien-1-ylmethyl)-8-(cyclopropylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one is O=C1CN(CC2=CCCC=C2)C2(CCN(CC3CC3)CC2)N1.
What is the InChIKey of 4-(cyclohexa-1,5-dien-1-ylmethyl)-8-(cyclopropylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one?
The InChIKey is AIKYTGOIHYQKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c22-17-14-21(13-15-4-2-1-3-5-15)18(19-17)8-10-20(11-9-18)12-16-6-7-16/h2,4-5,16H,1,3,6-14H2,(H,19,22).
What are the key properties of 4-(cyclohexa-1,5-dien-1-ylmethyl)-8-(cyclopropylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one?
4-(cyclohexa-1,5-dien-1-ylmethyl)-8-(cyclopropylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one has a molecular weight of 301.43 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexa-1,5-dien-1-ylmethyl)-8-(cyclopropylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 137422719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).