(5S)-2-methyl-7-(3-methylbutanoyl)-3-oxo-N-phenyl-2,7,10-triazaspiro[4.6]undecane-10-carboxamide

C21H30N4O3 — CID 98634691

IUPAC(5S)-2-methyl-7-(3-methylbutanoyl)-3-oxo-N-phenyl-2,7,10-triazaspiro[4.6]undecane-10-carboxamide
SMILESCC(C)CC(=O)N1CCN(C(=O)Nc2ccccc2)C[C@]2(CC(=O)N(C)C2)C1
InChIInChI=1S/C21H30N4O3/c1-16(2)11-18(26)24-9-10-25(20(28)22-17-7-5-4-6-8-17)15-21(14-24)12-19(27)23(3)13-21/h4-8,16H,9-15H2,1-3H3,(H,22,28)/t21-/m0/s1
InChIKeyGWODEQPYNQZMSM-NRFANRHFSA-N
MW386.50 g/mol
LogP2.26
Rot. Bonds3

About (5S)-2-methyl-7-(3-methylbutanoyl)-3-oxo-N-phenyl-2,7,10-triazaspiro[4.6]undecane-10-carboxamide

(5S)-2-methyl-7-(3-methylbutanoyl)-3-oxo-N-phenyl-2,7,10-triazaspiro[4.6]undecane-10-carboxamide (PubChem CID 98634691) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is (5S)-2-methyl-7-(3-methylbutanoyl)-3-oxo-N-phenyl-2,7,10-triazaspiro[4.6]undecane-10-carboxamide.

Molecular Properties

Compound Name(5S)-2-methyl-7-(3-methylbutanoyl)-3-oxo-N-phenyl-2,7,10-triazaspiro[4.6]undecane-10-carboxamide
PubChem CID98634691
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name(5S)-2-methyl-7-(3-methylbutanoyl)-3-oxo-N-phenyl-2,7,10-triazaspiro[4.6]undecane-10-carboxamide
SMILESCC(C)CC(=O)N1CCN(C(=O)Nc2ccccc2)C[C@]2(CC(=O)N(C)C2)C1
InChIInChI=1S/C21H30N4O3/c1-16(2)11-18(26)24-9-10-25(20(28)22-17-7-5-4-6-8-17)15-21(14-24)12-19(27)23(3)13-21/h4-8,16H,9-15H2,1-3H3,(H,22,28)/t21-/m0/s1
InChIKeyGWODEQPYNQZMSM-NRFANRHFSA-N
XLogP2.26
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5S)-7-acetyl-2-methyl-3-oxo-N-phenyl-2,7,10-triazaspiro[4.6]undecane-10-carboxamide
CID 97438969
(5S)-7-acetyl-2-methyl-10-(3-methylbutanoyl)-2,7,10-triazaspiro[4.6]undecan-3-one
CID 97438966
2-methyl-3-oxo-N-phenyl-7-(pyridine-4-carbonyl)-2,7,10-triazaspiro[4.6]undecane-10-carboxamide
CID 134070068
(5S)-7-N-(4-chlorophenyl)-2-methyl-3-oxo-10-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-7,10-dicarboxamide
CID 97439023
10-(cyclopropylmethyl)-2-ethyl-3-oxo-N-phenyl-2,7,10-triazaspiro[4.6]undecane-7-carboxamide
CID 131647730
N-(3-methoxyphenyl)-2-methyl-10-methylsulfonyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-7-carboxamide
CID 131639855
4-(3-methylbutyl)-N-phenylpiperazine-1-carboxamide
CID 17183789
7-benzoyl-N,N,2-trimethyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-10-carboxamide
CID 134070067
(5R)-2-ethyl-3-oxo-N-phenyl-10-(thiophen-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecane-7-carboxamide
CID 97360284
(5R)-10-N,10-N-dimethyl-3-oxo-7-N-phenyl-2,7,10-triazaspiro[4.6]undecane-7,10-dicarboxamide
CID 97438924
(5S)-2-ethyl-N-(3-methoxyphenyl)-10-(2-methylpropanoyl)-3-oxo-2,7,10-triazaspiro[4.6]undecane-7-carboxamide
CID 97385096
2-methyl-3-oxo-N-propan-2-yl-7-(pyridin-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecane-10-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 118746301

Frequently Asked Questions

What is the IUPAC name of (5S)-2-methyl-7-(3-methylbutanoyl)-3-oxo-N-phenyl-2,7,10-triazaspiro[4.6]undecane-10-carboxamide?
The IUPAC name of (5S)-2-methyl-7-(3-methylbutanoyl)-3-oxo-N-phenyl-2,7,10-triazaspiro[4.6]undecane-10-carboxamide (CID 98634691) is (5S)-2-methyl-7-(3-methylbutanoyl)-3-oxo-N-phenyl-2,7,10-triazaspiro[4.6]undecane-10-carboxamide.
What is the SMILES notation for (5S)-2-methyl-7-(3-methylbutanoyl)-3-oxo-N-phenyl-2,7,10-triazaspiro[4.6]undecane-10-carboxamide?
The canonical SMILES for (5S)-2-methyl-7-(3-methylbutanoyl)-3-oxo-N-phenyl-2,7,10-triazaspiro[4.6]undecane-10-carboxamide is CC(C)CC(=O)N1CCN(C(=O)Nc2ccccc2)C[C@]2(CC(=O)N(C)C2)C1.
What is the InChIKey of (5S)-2-methyl-7-(3-methylbutanoyl)-3-oxo-N-phenyl-2,7,10-triazaspiro[4.6]undecane-10-carboxamide?
The InChIKey is GWODEQPYNQZMSM-NRFANRHFSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-16(2)11-18(26)24-9-10-25(20(28)22-17-7-5-4-6-8-17)15-21(14-24)12-19(27)23(3)13-21/h4-8,16H,9-15H2,1-3H3,(H,22,28)/t21-/m0/s1.
What are the key properties of (5S)-2-methyl-7-(3-methylbutanoyl)-3-oxo-N-phenyl-2,7,10-triazaspiro[4.6]undecane-10-carboxamide?
(5S)-2-methyl-7-(3-methylbutanoyl)-3-oxo-N-phenyl-2,7,10-triazaspiro[4.6]undecane-10-carboxamide has a molecular weight of 386.50 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-methyl-7-(3-methylbutanoyl)-3-oxo-N-phenyl-2,7,10-triazaspiro[4.6]undecane-10-carboxamide is sourced from PubChem (CID 98634691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).