(5S)-2-ethyl-N-(3-methoxyphenyl)-10-(2-methylpropanoyl)-3-oxo-2,7,10-triazaspiro[4.6]undecane-7-carboxamide

C22H32N4O4 — CID 97385096

IUPAC(5S)-2-ethyl-N-(3-methoxyphenyl)-10-(2-methylpropanoyl)-3-oxo-2,7,10-triazaspiro[4.6]undecane-7-carboxamide
SMILESCCN1C[C@]2(CC1=O)CN(C(=O)Nc1cccc(OC)c1)CCN(C(=O)C(C)C)C2
InChIInChI=1S/C22H32N4O4/c1-5-24-13-22(12-19(24)27)14-25(20(28)16(2)3)9-10-26(15-22)21(29)23-17-7-6-8-18(11-17)30-4/h6-8,11,16H,5,9-10,12-15H2,1-4H3,(H,23,29)/t22-/m0/s1
InChIKeyWXIATVMXIWFSAO-QFIPXVFZSA-N
MW416.52 g/mol
LogP2.27
Rot. Bonds4

About (5S)-2-ethyl-N-(3-methoxyphenyl)-10-(2-methylpropanoyl)-3-oxo-2,7,10-triazaspiro[4.6]undecane-7-carboxamide

(5S)-2-ethyl-N-(3-methoxyphenyl)-10-(2-methylpropanoyl)-3-oxo-2,7,10-triazaspiro[4.6]undecane-7-carboxamide (PubChem CID 97385096) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is (5S)-2-ethyl-N-(3-methoxyphenyl)-10-(2-methylpropanoyl)-3-oxo-2,7,10-triazaspiro[4.6]undecane-7-carboxamide.

Molecular Properties

Compound Name(5S)-2-ethyl-N-(3-methoxyphenyl)-10-(2-methylpropanoyl)-3-oxo-2,7,10-triazaspiro[4.6]undecane-7-carboxamide
PubChem CID97385096
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Name(5S)-2-ethyl-N-(3-methoxyphenyl)-10-(2-methylpropanoyl)-3-oxo-2,7,10-triazaspiro[4.6]undecane-7-carboxamide
SMILESCCN1C[C@]2(CC1=O)CN(C(=O)Nc1cccc(OC)c1)CCN(C(=O)C(C)C)C2
InChIInChI=1S/C22H32N4O4/c1-5-24-13-22(12-19(24)27)14-25(20(28)16(2)3)9-10-26(15-22)21(29)23-17-7-6-8-18(11-17)30-4/h6-8,11,16H,5,9-10,12-15H2,1-4H3,(H,23,29)/t22-/m0/s1
InChIKeyWXIATVMXIWFSAO-QFIPXVFZSA-N
XLogP2.27
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-methoxyphenyl)-2-methyl-10-methylsulfonyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-7-carboxamide
CID 131639855
7-N-(3-methoxyphenyl)-10-N,10-N-dimethyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-7,10-dicarboxamide
CID 131654402
(5S)-2-ethyl-10-(4-methoxybenzoyl)-3-oxo-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-7-carboxamide
CID 97439069
4-[(2R)-2-hydroxypropyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 95145813
N-(3-methoxyphenyl)-4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3943225
10-(cyclopropylmethyl)-2-ethyl-3-oxo-N-phenyl-2,7,10-triazaspiro[4.6]undecane-7-carboxamide
CID 131647730
(5S)-7-[2-(3-methoxyphenyl)acetyl]-10-(2-methylpropanoyl)-2,7,10-triazaspiro[4.6]undecan-3-one
CID 97438896
N-(3-methoxyphenyl)-4-(4-methylpentyl)piperazine-1-carboxamide
CID 59413874
4-tert-butyl-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 113110333
(5R)-7-(3-methoxybenzoyl)-2-methyl-3-oxo-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-10-carboxamide
CID 97439009
(5S)-7-N-[(3-methoxyphenyl)methyl]-2-methyl-3-oxo-10-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-7,10-dicarboxamide
CID 97439026
N-(3-methoxyphenyl)-4-propyl-1,4-diazepane-1-carboxamide
CID 47090396

Frequently Asked Questions

What is the IUPAC name of (5S)-2-ethyl-N-(3-methoxyphenyl)-10-(2-methylpropanoyl)-3-oxo-2,7,10-triazaspiro[4.6]undecane-7-carboxamide?
The IUPAC name of (5S)-2-ethyl-N-(3-methoxyphenyl)-10-(2-methylpropanoyl)-3-oxo-2,7,10-triazaspiro[4.6]undecane-7-carboxamide (CID 97385096) is (5S)-2-ethyl-N-(3-methoxyphenyl)-10-(2-methylpropanoyl)-3-oxo-2,7,10-triazaspiro[4.6]undecane-7-carboxamide.
What is the SMILES notation for (5S)-2-ethyl-N-(3-methoxyphenyl)-10-(2-methylpropanoyl)-3-oxo-2,7,10-triazaspiro[4.6]undecane-7-carboxamide?
The canonical SMILES for (5S)-2-ethyl-N-(3-methoxyphenyl)-10-(2-methylpropanoyl)-3-oxo-2,7,10-triazaspiro[4.6]undecane-7-carboxamide is CCN1C[C@]2(CC1=O)CN(C(=O)Nc1cccc(OC)c1)CCN(C(=O)C(C)C)C2.
What is the InChIKey of (5S)-2-ethyl-N-(3-methoxyphenyl)-10-(2-methylpropanoyl)-3-oxo-2,7,10-triazaspiro[4.6]undecane-7-carboxamide?
The InChIKey is WXIATVMXIWFSAO-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-5-24-13-22(12-19(24)27)14-25(20(28)16(2)3)9-10-26(15-22)21(29)23-17-7-6-8-18(11-17)30-4/h6-8,11,16H,5,9-10,12-15H2,1-4H3,(H,23,29)/t22-/m0/s1.
What are the key properties of (5S)-2-ethyl-N-(3-methoxyphenyl)-10-(2-methylpropanoyl)-3-oxo-2,7,10-triazaspiro[4.6]undecane-7-carboxamide?
(5S)-2-ethyl-N-(3-methoxyphenyl)-10-(2-methylpropanoyl)-3-oxo-2,7,10-triazaspiro[4.6]undecane-7-carboxamide has a molecular weight of 416.52 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-ethyl-N-(3-methoxyphenyl)-10-(2-methylpropanoyl)-3-oxo-2,7,10-triazaspiro[4.6]undecane-7-carboxamide is sourced from PubChem (CID 97385096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).