(5S)-2-ethyl-10-(4-methoxybenzoyl)-3-oxo-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-7-carboxamide

C22H32N4O4 — CID 97439069

IUPAC(5S)-2-ethyl-10-(4-methoxybenzoyl)-3-oxo-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-7-carboxamide
SMILESCCN1C[C@]2(CC1=O)CN(C(=O)NC(C)C)CCN(C(=O)c1ccc(OC)cc1)C2
InChIInChI=1S/C22H32N4O4/c1-5-24-13-22(12-19(24)27)14-25(10-11-26(15-22)21(29)23-16(2)3)20(28)17-6-8-18(30-4)9-7-17/h6-9,16H,5,10-15H2,1-4H3,(H,23,29)/t22-/m0/s1
InChIKeyRFRRTOMSJZGXSO-QFIPXVFZSA-N
MW416.52 g/mol
LogP1.81
Rot. Bonds4

About (5S)-2-ethyl-10-(4-methoxybenzoyl)-3-oxo-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-7-carboxamide

(5S)-2-ethyl-10-(4-methoxybenzoyl)-3-oxo-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-7-carboxamide (PubChem CID 97439069) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is (5S)-2-ethyl-10-(4-methoxybenzoyl)-3-oxo-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-7-carboxamide.

Molecular Properties

Compound Name(5S)-2-ethyl-10-(4-methoxybenzoyl)-3-oxo-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-7-carboxamide
PubChem CID97439069
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Name(5S)-2-ethyl-10-(4-methoxybenzoyl)-3-oxo-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-7-carboxamide
SMILESCCN1C[C@]2(CC1=O)CN(C(=O)NC(C)C)CCN(C(=O)c1ccc(OC)cc1)C2
InChIInChI=1S/C22H32N4O4/c1-5-24-13-22(12-19(24)27)14-25(10-11-26(15-22)21(29)23-16(2)3)20(28)17-6-8-18(30-4)9-7-17/h6-9,16H,5,10-15H2,1-4H3,(H,23,29)/t22-/m0/s1
InChIKeyRFRRTOMSJZGXSO-QFIPXVFZSA-N
XLogP1.81
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 ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-10-(4-methoxybenzoyl)-7-methylsulfonyl-2,7,10-triazaspiro[4.6]undecan-3-one
CID 134076922
(5R)-9-(4-methoxybenzoyl)-N-propan-2-yl-2,9-diazaspiro[4.5]decane-2-carboxamide
CID 3234426
(5R)-7-(3-methoxybenzoyl)-2-methyl-3-oxo-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-10-carboxamide
CID 97439009
(5S)-10-acetyl-7-(4-chlorobenzoyl)-2-ethyl-2,7,10-triazaspiro[4.6]undecan-3-one
CID 97439032
(5S)-2-ethyl-N-(3-methoxyphenyl)-10-(2-methylpropanoyl)-3-oxo-2,7,10-triazaspiro[4.6]undecane-7-carboxamide
CID 97385096
(5S)-10-(4-chlorobenzoyl)-2-ethyl-N,N-dimethyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-7-carboxamide
CID 97360282
10-acetyl-2-ethyl-7-[2-(4-methoxyphenyl)acetyl]-2,7,10-triazaspiro[4.6]undecan-3-one
CID 155900743
(5R)-2-methyl-3-oxo-N-propan-2-yl-7-(thiophene-3-carbonyl)-2,7,10-triazaspiro[4.6]undecane-10-carboxamide
CID 97360137
(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
1-[2-(4-methoxybenzoyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 97449095
10-acetyl-2-ethyl-7-(1H-pyrrole-3-carbonyl)-2,7,10-triazaspiro[4.6]undecan-3-one
CID 131696238
(8-ethyl-2,8-diazaspiro[5.5]undecan-2-yl)-[4-(4-methoxyphenoxy)phenyl]methanone
CID 131909207

Frequently Asked Questions

What is the IUPAC name of (5S)-2-ethyl-10-(4-methoxybenzoyl)-3-oxo-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-7-carboxamide?
The IUPAC name of (5S)-2-ethyl-10-(4-methoxybenzoyl)-3-oxo-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-7-carboxamide (CID 97439069) is (5S)-2-ethyl-10-(4-methoxybenzoyl)-3-oxo-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-7-carboxamide.
What is the SMILES notation for (5S)-2-ethyl-10-(4-methoxybenzoyl)-3-oxo-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-7-carboxamide?
The canonical SMILES for (5S)-2-ethyl-10-(4-methoxybenzoyl)-3-oxo-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-7-carboxamide is CCN1C[C@]2(CC1=O)CN(C(=O)NC(C)C)CCN(C(=O)c1ccc(OC)cc1)C2.
What is the InChIKey of (5S)-2-ethyl-10-(4-methoxybenzoyl)-3-oxo-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-7-carboxamide?
The InChIKey is RFRRTOMSJZGXSO-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-5-24-13-22(12-19(24)27)14-25(10-11-26(15-22)21(29)23-16(2)3)20(28)17-6-8-18(30-4)9-7-17/h6-9,16H,5,10-15H2,1-4H3,(H,23,29)/t22-/m0/s1.
What are the key properties of (5S)-2-ethyl-10-(4-methoxybenzoyl)-3-oxo-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-7-carboxamide?
(5S)-2-ethyl-10-(4-methoxybenzoyl)-3-oxo-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-7-carboxamide has a molecular weight of 416.52 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-ethyl-10-(4-methoxybenzoyl)-3-oxo-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-7-carboxamide is sourced from PubChem (CID 97439069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).