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

C17H28N6O4 — CID 131688851

IUPAC(4S,5R)-4-(dimethylamino)-10-(2-methoxyethyl)-2-(1-methyl-1,2,4-triazole-3-carbonyl)-7-oxa-2,10-diazaspiro[4.6]undecan-9-one
SMILESCOCCN1C[C@]2(COCC1=O)CN(C(=O)c1ncn(C)n1)C[C@H]2N(C)C
InChIInChI=1S/C17H28N6O4/c1-20(2)13-7-23(16(25)15-18-12-21(3)19-15)10-17(13)9-22(5-6-26-4)14(24)8-27-11-17/h12-13H,5-11H2,1-4H3/t13-,17-/m1/s1
InChIKeyVJXCSUSLLRNKKF-CXAGYDPISA-N
MW380.45 g/mol
LogP-1.31
Rot. Bonds5

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

(4S,5R)-4-(dimethylamino)-10-(2-methoxyethyl)-2-(1-methyl-1,2,4-triazole-3-carbonyl)-7-oxa-2,10-diazaspiro[4.6]undecan-9-one (PubChem CID 131688851) has the molecular formula C17H28N6O4 and a molecular weight of 380.45 g/mol. Its IUPAC name is (4S,5R)-4-(dimethylamino)-10-(2-methoxyethyl)-2-(1-methyl-1,2,4-triazole-3-carbonyl)-7-oxa-2,10-diazaspiro[4.6]undecan-9-one.

Molecular Properties

Compound Name(4S,5R)-4-(dimethylamino)-10-(2-methoxyethyl)-2-(1-methyl-1,2,4-triazole-3-carbonyl)-7-oxa-2,10-diazaspiro[4.6]undecan-9-one
PubChem CID131688851
Molecular FormulaC17H28N6O4
Molecular Weight380.45 g/mol
Exact Mass380.22
IUPAC Name(4S,5R)-4-(dimethylamino)-10-(2-methoxyethyl)-2-(1-methyl-1,2,4-triazole-3-carbonyl)-7-oxa-2,10-diazaspiro[4.6]undecan-9-one
SMILESCOCCN1C[C@]2(COCC1=O)CN(C(=O)c1ncn(C)n1)C[C@H]2N(C)C
InChIInChI=1S/C17H28N6O4/c1-20(2)13-7-23(16(25)15-18-12-21(3)19-15)10-17(13)9-22(5-6-26-4)14(24)8-27-11-17/h12-13H,5-11H2,1-4H3/t13-,17-/m1/s1
InChIKeyVJXCSUSLLRNKKF-CXAGYDPISA-N
XLogP-1.31
TPSA93.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 5-1.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

(2-Methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155858258
[11-[2-(Dimethylamino)ethyl]-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]-(1-methyl-1,2,4-triazol-3-yl)methanone
CID 129547970
(2-Methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-(1-methyl-1,2,4-triazol-3-yl)methanone
CID 131680814
(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

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(dimethylamino)-10-(2-methoxyethyl)-2-(1-methyl-1,2,4-triazole-3-carbonyl)-7-oxa-2,10-diazaspiro[4.6]undecan-9-one?
The IUPAC name of (4S,5R)-4-(dimethylamino)-10-(2-methoxyethyl)-2-(1-methyl-1,2,4-triazole-3-carbonyl)-7-oxa-2,10-diazaspiro[4.6]undecan-9-one (CID 131688851) is (4S,5R)-4-(dimethylamino)-10-(2-methoxyethyl)-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,5R)-4-(dimethylamino)-10-(2-methoxyethyl)-2-(1-methyl-1,2,4-triazole-3-carbonyl)-7-oxa-2,10-diazaspiro[4.6]undecan-9-one?
The canonical SMILES for (4S,5R)-4-(dimethylamino)-10-(2-methoxyethyl)-2-(1-methyl-1,2,4-triazole-3-carbonyl)-7-oxa-2,10-diazaspiro[4.6]undecan-9-one is COCCN1C[C@]2(COCC1=O)CN(C(=O)c1ncn(C)n1)C[C@H]2N(C)C.
What is the InChIKey of (4S,5R)-4-(dimethylamino)-10-(2-methoxyethyl)-2-(1-methyl-1,2,4-triazole-3-carbonyl)-7-oxa-2,10-diazaspiro[4.6]undecan-9-one?
The InChIKey is VJXCSUSLLRNKKF-CXAGYDPISA-N. The full InChI is InChI=1S/C17H28N6O4/c1-20(2)13-7-23(16(25)15-18-12-21(3)19-15)10-17(13)9-22(5-6-26-4)14(24)8-27-11-17/h12-13H,5-11H2,1-4H3/t13-,17-/m1/s1.
What are the key properties of (4S,5R)-4-(dimethylamino)-10-(2-methoxyethyl)-2-(1-methyl-1,2,4-triazole-3-carbonyl)-7-oxa-2,10-diazaspiro[4.6]undecan-9-one?
(4S,5R)-4-(dimethylamino)-10-(2-methoxyethyl)-2-(1-methyl-1,2,4-triazole-3-carbonyl)-7-oxa-2,10-diazaspiro[4.6]undecan-9-one has a molecular weight of 380.45 g/mol, XLogP of -1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(dimethylamino)-10-(2-methoxyethyl)-2-(1-methyl-1,2,4-triazole-3-carbonyl)-7-oxa-2,10-diazaspiro[4.6]undecan-9-one is sourced from PubChem (CID 131688851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).