(4S,5S)-4-(dimethylamino)-10-methyl-2-(1-methyl-1,2,4-triazole-3-carbonyl)-7-oxa-2,10-diazaspiro[4.6]undecan-9-one

C15H24N6O3 — CID 131688054

IUPAC(4S,5S)-4-(dimethylamino)-10-methyl-2-(1-methyl-1,2,4-triazole-3-carbonyl)-7-oxa-2,10-diazaspiro[4.6]undecan-9-one
SMILESCN1C[C@]2(COCC1=O)CN(C(=O)c1ncn(C)n1)C[C@H]2N(C)C
InChIInChI=1S/C15H24N6O3/c1-18(2)11-5-21(14(23)13-16-10-20(4)17-13)8-15(11)7-19(3)12(22)6-24-9-15/h10-11H,5-9H2,1-4H3/t11-,15-/m1/s1
InChIKeyKOCNLWMPAJCEQM-IAQYHMDHSA-N
MW336.40 g/mol
LogP-1.32
Rot. Bonds2

About (4S,5S)-4-(dimethylamino)-10-methyl-2-(1-methyl-1,2,4-triazole-3-carbonyl)-7-oxa-2,10-diazaspiro[4.6]undecan-9-one

(4S,5S)-4-(dimethylamino)-10-methyl-2-(1-methyl-1,2,4-triazole-3-carbonyl)-7-oxa-2,10-diazaspiro[4.6]undecan-9-one (PubChem CID 131688054) has the molecular formula C15H24N6O3 and a molecular weight of 336.40 g/mol. Its IUPAC name is (4S,5S)-4-(dimethylamino)-10-methyl-2-(1-methyl-1,2,4-triazole-3-carbonyl)-7-oxa-2,10-diazaspiro[4.6]undecan-9-one.

Molecular Properties

Compound Name(4S,5S)-4-(dimethylamino)-10-methyl-2-(1-methyl-1,2,4-triazole-3-carbonyl)-7-oxa-2,10-diazaspiro[4.6]undecan-9-one
PubChem CID131688054
Molecular FormulaC15H24N6O3
Molecular Weight336.40 g/mol
Exact Mass336.19
IUPAC Name(4S,5S)-4-(dimethylamino)-10-methyl-2-(1-methyl-1,2,4-triazole-3-carbonyl)-7-oxa-2,10-diazaspiro[4.6]undecan-9-one
SMILESCN1C[C@]2(COCC1=O)CN(C(=O)c1ncn(C)n1)C[C@H]2N(C)C
InChIInChI=1S/C15H24N6O3/c1-18(2)11-5-21(14(23)13-16-10-20(4)17-13)8-15(11)7-19(3)12(22)6-24-9-15/h10-11H,5-9H2,1-4H3/t11-,15-/m1/s1
InChIKeyKOCNLWMPAJCEQM-IAQYHMDHSA-N
XLogP-1.32
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 5-1.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(dimethylamino)-10-methyl-2-(1-methyl-1,2,4-triazole-3-carbonyl)-7-oxa-2,10-diazaspiro[4.6]undecan-9-one?
The IUPAC name of (4S,5S)-4-(dimethylamino)-10-methyl-2-(1-methyl-1,2,4-triazole-3-carbonyl)-7-oxa-2,10-diazaspiro[4.6]undecan-9-one (CID 131688054) is (4S,5S)-4-(dimethylamino)-10-methyl-2-(1-methyl-1,2,4-triazole-3-carbonyl)-7-oxa-2,10-diazaspiro[4.6]undecan-9-one.
What is the SMILES notation for (4S,5S)-4-(dimethylamino)-10-methyl-2-(1-methyl-1,2,4-triazole-3-carbonyl)-7-oxa-2,10-diazaspiro[4.6]undecan-9-one?
The canonical SMILES for (4S,5S)-4-(dimethylamino)-10-methyl-2-(1-methyl-1,2,4-triazole-3-carbonyl)-7-oxa-2,10-diazaspiro[4.6]undecan-9-one is CN1C[C@]2(COCC1=O)CN(C(=O)c1ncn(C)n1)C[C@H]2N(C)C.
What is the InChIKey of (4S,5S)-4-(dimethylamino)-10-methyl-2-(1-methyl-1,2,4-triazole-3-carbonyl)-7-oxa-2,10-diazaspiro[4.6]undecan-9-one?
The InChIKey is KOCNLWMPAJCEQM-IAQYHMDHSA-N. The full InChI is InChI=1S/C15H24N6O3/c1-18(2)11-5-21(14(23)13-16-10-20(4)17-13)8-15(11)7-19(3)12(22)6-24-9-15/h10-11H,5-9H2,1-4H3/t11-,15-/m1/s1.
What are the key properties of (4S,5S)-4-(dimethylamino)-10-methyl-2-(1-methyl-1,2,4-triazole-3-carbonyl)-7-oxa-2,10-diazaspiro[4.6]undecan-9-one?
(4S,5S)-4-(dimethylamino)-10-methyl-2-(1-methyl-1,2,4-triazole-3-carbonyl)-7-oxa-2,10-diazaspiro[4.6]undecan-9-one has a molecular weight of 336.40 g/mol, XLogP of -1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(dimethylamino)-10-methyl-2-(1-methyl-1,2,4-triazole-3-carbonyl)-7-oxa-2,10-diazaspiro[4.6]undecan-9-one is sourced from PubChem (CID 131688054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).