(5S)-3-ethyl-13-(2-methoxyethyl)-4-oxo-N-phenyl-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide

C23H34N4O3 — CID 97439916

IUPAC(5S)-3-ethyl-13-(2-methoxyethyl)-4-oxo-N-phenyl-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide
SMILESCCN1CC[C@]2(CN(CCOC)CC23CCN(C(=O)Nc2ccccc2)CC3)C1=O
InChIInChI=1S/C23H34N4O3/c1-3-26-14-11-23(20(26)28)18-25(15-16-30-2)17-22(23)9-12-27(13-10-22)21(29)24-19-7-5-4-6-8-19/h4-8H,3,9-18H2,1-2H3,(H,24,29)/t23-/m0/s1
InChIKeyRXHWNTHRSJIHGL-QHCPKHFHSA-N
MW414.55 g/mol
LogP2.50
Rot. Bonds5

About (5S)-3-ethyl-13-(2-methoxyethyl)-4-oxo-N-phenyl-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide

(5S)-3-ethyl-13-(2-methoxyethyl)-4-oxo-N-phenyl-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide (PubChem CID 97439916) has the molecular formula C23H34N4O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is (5S)-3-ethyl-13-(2-methoxyethyl)-4-oxo-N-phenyl-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide.

Molecular Properties

Compound Name(5S)-3-ethyl-13-(2-methoxyethyl)-4-oxo-N-phenyl-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide
PubChem CID97439916
Molecular FormulaC23H34N4O3
Molecular Weight414.55 g/mol
Exact Mass414.26
IUPAC Name(5S)-3-ethyl-13-(2-methoxyethyl)-4-oxo-N-phenyl-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide
SMILESCCN1CC[C@]2(CN(CCOC)CC23CCN(C(=O)Nc2ccccc2)CC3)C1=O
InChIInChI=1S/C23H34N4O3/c1-3-26-14-11-23(20(26)28)18-25(15-16-30-2)17-22(23)9-12-27(13-10-22)21(29)24-19-7-5-4-6-8-19/h4-8H,3,9-18H2,1-2H3,(H,24,29)/t23-/m0/s1
InChIKeyRXHWNTHRSJIHGL-QHCPKHFHSA-N
XLogP2.50
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethyl-N-(3-ethylphenyl)-13-(2-methoxyethyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide
CID 131640724
3-ethyl-13-N,13-N-dimethyl-4-oxo-9-N-phenyl-3,9,13-triazadispiro[4.0.56.35]tetradecane-9,13-dicarboxamide
CID 131654262
3-ethyl-13-(2-methoxyethyl)-9-(pyridine-4-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134074528
(5S)-3-ethyl-N-(4-methoxyphenyl)-13-(2-methylpropyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide
CID 97439896
9-(3,5-dimethylbenzoyl)-3-ethyl-13-(2-methoxyethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134079170
(5R)-3-ethyl-9-[(4-fluorophenyl)methyl]-13-(2-methoxyethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360460
(5R)-3-ethyl-13-(2-methoxyethyl)-9-[(4-methoxyphenyl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360462
N-benzyl-13-(2-methoxyethyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide
CID 134076964
(5S)-3-ethyl-13-(2-methoxyethyl)-9-[(5-methylthiophen-2-yl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360457
(5R)-3-ethyl-9-N-(4-fluorophenyl)-13-N,13-N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9,13-dicarboxamide
CID 97440007
(5S)-3-ethyl-13-(2-methylpropyl)-9-(2-phenoxyacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97439884
2-(2-methoxyethyl)-N-(3-methylphenyl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide
CID 97472859

Frequently Asked Questions

What is the IUPAC name of (5S)-3-ethyl-13-(2-methoxyethyl)-4-oxo-N-phenyl-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide?
The IUPAC name of (5S)-3-ethyl-13-(2-methoxyethyl)-4-oxo-N-phenyl-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide (CID 97439916) is (5S)-3-ethyl-13-(2-methoxyethyl)-4-oxo-N-phenyl-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide.
What is the SMILES notation for (5S)-3-ethyl-13-(2-methoxyethyl)-4-oxo-N-phenyl-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide?
The canonical SMILES for (5S)-3-ethyl-13-(2-methoxyethyl)-4-oxo-N-phenyl-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide is CCN1CC[C@]2(CN(CCOC)CC23CCN(C(=O)Nc2ccccc2)CC3)C1=O.
What is the InChIKey of (5S)-3-ethyl-13-(2-methoxyethyl)-4-oxo-N-phenyl-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide?
The InChIKey is RXHWNTHRSJIHGL-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H34N4O3/c1-3-26-14-11-23(20(26)28)18-25(15-16-30-2)17-22(23)9-12-27(13-10-22)21(29)24-19-7-5-4-6-8-19/h4-8H,3,9-18H2,1-2H3,(H,24,29)/t23-/m0/s1.
What are the key properties of (5S)-3-ethyl-13-(2-methoxyethyl)-4-oxo-N-phenyl-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide?
(5S)-3-ethyl-13-(2-methoxyethyl)-4-oxo-N-phenyl-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide has a molecular weight of 414.55 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-ethyl-13-(2-methoxyethyl)-4-oxo-N-phenyl-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide is sourced from PubChem (CID 97439916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).