4-(cyclopropylmethyl)-1-methyl-9-methylsulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one

C14H25N3O3S — CID 97495768

IUPAC4-(cyclopropylmethyl)-1-methyl-9-methylsulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCN1CCN(CC2CC2)C(=O)C12CCN(S(C)(=O)=O)CC2
InChIInChI=1S/C14H25N3O3S/c1-15-9-10-16(11-12-3-4-12)13(18)14(15)5-7-17(8-6-14)21(2,19)20/h12H,3-11H2,1-2H3
InChIKeyCKIKYDOENRZGBV-UHFFFAOYSA-N
MW315.44 g/mol
LogP-0.04
Rot. Bonds3

About 4-(cyclopropylmethyl)-1-methyl-9-methylsulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one

4-(cyclopropylmethyl)-1-methyl-9-methylsulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 97495768) has the molecular formula C14H25N3O3S and a molecular weight of 315.44 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-1-methyl-9-methylsulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name4-(cyclopropylmethyl)-1-methyl-9-methylsulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID97495768
Molecular FormulaC14H25N3O3S
Molecular Weight315.44 g/mol
Exact Mass315.16
IUPAC Name4-(cyclopropylmethyl)-1-methyl-9-methylsulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCN1CCN(CC2CC2)C(=O)C12CCN(S(C)(=O)=O)CC2
InChIInChI=1S/C14H25N3O3S/c1-15-9-10-16(11-12-3-4-12)13(18)14(15)5-7-17(8-6-14)21(2,19)20/h12H,3-11H2,1-2H3
InChIKeyCKIKYDOENRZGBV-UHFFFAOYSA-N
XLogP-0.04
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-1-methyl-9-methylsulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 4-(cyclopropylmethyl)-1-methyl-9-methylsulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one (CID 97495768) is 4-(cyclopropylmethyl)-1-methyl-9-methylsulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 4-(cyclopropylmethyl)-1-methyl-9-methylsulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 4-(cyclopropylmethyl)-1-methyl-9-methylsulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one is CN1CCN(CC2CC2)C(=O)C12CCN(S(C)(=O)=O)CC2.
What is the InChIKey of 4-(cyclopropylmethyl)-1-methyl-9-methylsulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is CKIKYDOENRZGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3S/c1-15-9-10-16(11-12-3-4-12)13(18)14(15)5-7-17(8-6-14)21(2,19)20/h12H,3-11H2,1-2H3.
What are the key properties of 4-(cyclopropylmethyl)-1-methyl-9-methylsulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one?
4-(cyclopropylmethyl)-1-methyl-9-methylsulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 315.44 g/mol, XLogP of -0.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethyl)-1-methyl-9-methylsulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 97495768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).