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

C25H38N4O3 — CID 97439896

IUPAC(5S)-3-ethyl-N-(4-methoxyphenyl)-13-(2-methylpropyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide
SMILESCCN1CC[C@]2(CN(CC(C)C)CC23CCN(C(=O)Nc2ccc(OC)cc2)CC3)C1=O
InChIInChI=1S/C25H38N4O3/c1-5-28-15-12-25(22(28)30)18-27(16-19(2)3)17-24(25)10-13-29(14-11-24)23(31)26-20-6-8-21(32-4)9-7-20/h6-9,19H,5,10-18H2,1-4H3,(H,26,31)/t25-/m0/s1
InChIKeyFIEUDMZHJNXKTL-VWLOTQADSA-N
MW442.60 g/mol
LogP3.52
Rot. Bonds5

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

(5S)-3-ethyl-N-(4-methoxyphenyl)-13-(2-methylpropyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide (PubChem CID 97439896) has the molecular formula C25H38N4O3 and a molecular weight of 442.60 g/mol. Its IUPAC name is (5S)-3-ethyl-N-(4-methoxyphenyl)-13-(2-methylpropyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide.

Molecular Properties

Compound Name(5S)-3-ethyl-N-(4-methoxyphenyl)-13-(2-methylpropyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide
PubChem CID97439896
Molecular FormulaC25H38N4O3
Molecular Weight442.60 g/mol
Exact Mass442.29
IUPAC Name(5S)-3-ethyl-N-(4-methoxyphenyl)-13-(2-methylpropyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide
SMILESCCN1CC[C@]2(CN(CC(C)C)CC23CCN(C(=O)Nc2ccc(OC)cc2)CC3)C1=O
InChIInChI=1S/C25H38N4O3/c1-5-28-15-12-25(22(28)30)18-27(16-19(2)3)17-24(25)10-13-29(14-11-24)23(31)26-20-6-8-21(32-4)9-7-20/h6-9,19H,5,10-18H2,1-4H3,(H,26,31)/t25-/m0/s1
InChIKeyFIEUDMZHJNXKTL-VWLOTQADSA-N
XLogP3.52
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-3-ethyl-13-(2-methoxyethyl)-4-oxo-N-phenyl-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide
CID 97439916
(5S)-3-ethyl-13-(2-methylpropyl)-9-(2-phenoxyacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97439884
(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
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
9-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3-ethyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131652936
N-(2-fluorophenyl)-3-methyl-13-(2-methylpropyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide
CID 134079135
9-(4-methoxybenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131649897
N-(4-ethoxyphenyl)-4-(2-methylpropyl)piperazine-1-carboxamide
CID 17184958
13-acetyl-N-(3-methoxyphenyl)-3-methyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide
CID 131644903
methyl (2S)-2-[[4-[(4-methoxyphenyl)carbamoyl]piperazine-1-carbonyl]amino]-4-methylpentanoate
CID 126483001
2-[(4-methoxyphenyl)methyl]-3-oxo-N-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxamide
CID 91909934
3-ethyl-13-(2-methoxyethyl)-9-(pyridine-4-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134074528

Frequently Asked Questions

What is the IUPAC name of (5S)-3-ethyl-N-(4-methoxyphenyl)-13-(2-methylpropyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide?
The IUPAC name of (5S)-3-ethyl-N-(4-methoxyphenyl)-13-(2-methylpropyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide (CID 97439896) is (5S)-3-ethyl-N-(4-methoxyphenyl)-13-(2-methylpropyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide.
What is the SMILES notation for (5S)-3-ethyl-N-(4-methoxyphenyl)-13-(2-methylpropyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide?
The canonical SMILES for (5S)-3-ethyl-N-(4-methoxyphenyl)-13-(2-methylpropyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide is CCN1CC[C@]2(CN(CC(C)C)CC23CCN(C(=O)Nc2ccc(OC)cc2)CC3)C1=O.
What is the InChIKey of (5S)-3-ethyl-N-(4-methoxyphenyl)-13-(2-methylpropyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide?
The InChIKey is FIEUDMZHJNXKTL-VWLOTQADSA-N. The full InChI is InChI=1S/C25H38N4O3/c1-5-28-15-12-25(22(28)30)18-27(16-19(2)3)17-24(25)10-13-29(14-11-24)23(31)26-20-6-8-21(32-4)9-7-20/h6-9,19H,5,10-18H2,1-4H3,(H,26,31)/t25-/m0/s1.
What are the key properties of (5S)-3-ethyl-N-(4-methoxyphenyl)-13-(2-methylpropyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide?
(5S)-3-ethyl-N-(4-methoxyphenyl)-13-(2-methylpropyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide has a molecular weight of 442.60 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-ethyl-N-(4-methoxyphenyl)-13-(2-methylpropyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide is sourced from PubChem (CID 97439896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).