(5S)-10-acetyl-2-ethyl-7-(oxane-4-carbonyl)-2,7,10-triazaspiro[4.6]undecan-3-one

C18H29N3O4 — CID 97360196

IUPAC(5S)-10-acetyl-2-ethyl-7-(oxane-4-carbonyl)-2,7,10-triazaspiro[4.6]undecan-3-one
SMILESCCN1C[C@]2(CC1=O)CN(C(C)=O)CCN(C(=O)C1CCOCC1)C2
InChIInChI=1S/C18H29N3O4/c1-3-19-11-18(10-16(19)23)12-20(14(2)22)6-7-21(13-18)17(24)15-4-8-25-9-5-15/h15H,3-13H2,1-2H3/t18-/m1/s1
InChIKeyIYBJTULCHAPFLC-GOSISDBHSA-N
MW351.45 g/mol
LogP0.34
Rot. Bonds2

About (5S)-10-acetyl-2-ethyl-7-(oxane-4-carbonyl)-2,7,10-triazaspiro[4.6]undecan-3-one

(5S)-10-acetyl-2-ethyl-7-(oxane-4-carbonyl)-2,7,10-triazaspiro[4.6]undecan-3-one (PubChem CID 97360196) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is (5S)-10-acetyl-2-ethyl-7-(oxane-4-carbonyl)-2,7,10-triazaspiro[4.6]undecan-3-one.

Molecular Properties

Compound Name(5S)-10-acetyl-2-ethyl-7-(oxane-4-carbonyl)-2,7,10-triazaspiro[4.6]undecan-3-one
PubChem CID97360196
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Name(5S)-10-acetyl-2-ethyl-7-(oxane-4-carbonyl)-2,7,10-triazaspiro[4.6]undecan-3-one
SMILESCCN1C[C@]2(CC1=O)CN(C(C)=O)CCN(C(=O)C1CCOCC1)C2
InChIInChI=1S/C18H29N3O4/c1-3-19-11-18(10-16(19)23)12-20(14(2)22)6-7-21(13-18)17(24)15-4-8-25-9-5-15/h15H,3-13H2,1-2H3/t18-/m1/s1
InChIKeyIYBJTULCHAPFLC-GOSISDBHSA-N
XLogP0.34
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methoxyethyl)-8-(oxane-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
CID 98896376
10-acetyl-2-ethyl-7-(1H-pyrrole-3-carbonyl)-2,7,10-triazaspiro[4.6]undecan-3-one
CID 131696238
(5S)-10-acetyl-7-(4-chlorobenzoyl)-2-ethyl-2,7,10-triazaspiro[4.6]undecan-3-one
CID 97439032
1-[4-[4-(morpholine-4-carbonyl)cyclohexanecarbonyl]piperazin-1-yl]ethanone
CID 109146746
2-(cyclopropylmethyl)-8-(oxolane-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
CID 155872829
(5S)-10-acetyl-2-ethyl-7-(thiophene-2-carbonyl)-2,7,10-triazaspiro[4.6]undecan-3-one
CID 97360190
(5S)-7-acetyl-2-ethyl-10-(pyridin-3-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one
CID 97360175
10-acetyl-2-ethyl-7-[2-(4-methoxyphenyl)acetyl]-2,7,10-triazaspiro[4.6]undecan-3-one
CID 155900743
2-ethyl-7-(2-methylpropanoyl)-10-propan-2-yl-2,7,10-triazaspiro[4.6]undecan-3-one
CID 155876784
(5S)-3-ethyl-N,N-dimethyl-9-(oxane-4-carbonyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
CID 97360649
(6R)-1-methyl-8-(oxane-4-carbonyl)-1,8-diazaspiro[5.5]undecan-2-one
CID 97373256
(7-ethyl-2,7-diazaspiro[3.4]octan-2-yl)-(oxolan-3-yl)methanone
CID 134076233

Frequently Asked Questions

What is the IUPAC name of (5S)-10-acetyl-2-ethyl-7-(oxane-4-carbonyl)-2,7,10-triazaspiro[4.6]undecan-3-one?
The IUPAC name of (5S)-10-acetyl-2-ethyl-7-(oxane-4-carbonyl)-2,7,10-triazaspiro[4.6]undecan-3-one (CID 97360196) is (5S)-10-acetyl-2-ethyl-7-(oxane-4-carbonyl)-2,7,10-triazaspiro[4.6]undecan-3-one.
What is the SMILES notation for (5S)-10-acetyl-2-ethyl-7-(oxane-4-carbonyl)-2,7,10-triazaspiro[4.6]undecan-3-one?
The canonical SMILES for (5S)-10-acetyl-2-ethyl-7-(oxane-4-carbonyl)-2,7,10-triazaspiro[4.6]undecan-3-one is CCN1C[C@]2(CC1=O)CN(C(C)=O)CCN(C(=O)C1CCOCC1)C2.
What is the InChIKey of (5S)-10-acetyl-2-ethyl-7-(oxane-4-carbonyl)-2,7,10-triazaspiro[4.6]undecan-3-one?
The InChIKey is IYBJTULCHAPFLC-GOSISDBHSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-3-19-11-18(10-16(19)23)12-20(14(2)22)6-7-21(13-18)17(24)15-4-8-25-9-5-15/h15H,3-13H2,1-2H3/t18-/m1/s1.
What are the key properties of (5S)-10-acetyl-2-ethyl-7-(oxane-4-carbonyl)-2,7,10-triazaspiro[4.6]undecan-3-one?
(5S)-10-acetyl-2-ethyl-7-(oxane-4-carbonyl)-2,7,10-triazaspiro[4.6]undecan-3-one has a molecular weight of 351.45 g/mol, XLogP of 0.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-10-acetyl-2-ethyl-7-(oxane-4-carbonyl)-2,7,10-triazaspiro[4.6]undecan-3-one is sourced from PubChem (CID 97360196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).