(5S)-13-acetyl-9-(4-methoxybenzoyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

C21H27N3O4 — CID 97439565

IUPAC(5S)-13-acetyl-9-(4-methoxybenzoyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCOc1ccc(C(=O)N2CCC3(CC2)CN(C(C)=O)C[C@]32CCNC2=O)cc1
InChIInChI=1S/C21H27N3O4/c1-15(25)24-13-20(21(14-24)7-10-22-19(21)27)8-11-23(12-9-20)18(26)16-3-5-17(28-2)6-4-16/h3-6H,7-14H2,1-2H3,(H,22,27)/t21-/m0/s1
InChIKeyJTRNLVJPXCZCCT-NRFANRHFSA-N
MW385.46 g/mol
LogP1.29
Rot. Bonds2

About (5S)-13-acetyl-9-(4-methoxybenzoyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

(5S)-13-acetyl-9-(4-methoxybenzoyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (PubChem CID 97439565) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is (5S)-13-acetyl-9-(4-methoxybenzoyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.

Molecular Properties

Compound Name(5S)-13-acetyl-9-(4-methoxybenzoyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
PubChem CID97439565
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name(5S)-13-acetyl-9-(4-methoxybenzoyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCOc1ccc(C(=O)N2CCC3(CC2)CN(C(C)=O)C[C@]32CCNC2=O)cc1
InChIInChI=1S/C21H27N3O4/c1-15(25)24-13-20(21(14-24)7-10-22-19(21)27)8-11-23(12-9-20)18(26)16-3-5-17(28-2)6-4-16/h3-6H,7-14H2,1-2H3,(H,22,27)/t21-/m0/s1
InChIKeyJTRNLVJPXCZCCT-NRFANRHFSA-N
XLogP1.29
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5S)-13-acetyl-9-(4-methoxybenzoyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one with MolForge

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Related Compounds

9-(4-methoxybenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131649897
1-[2-(4-methoxybenzoyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 97449095
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
4-(4-methoxybenzoyl)-3,3-dimethylpiperazin-2-one
CID 16863757
1-(4-methoxybenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 22240655
9-(3-chlorobenzoyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131639578
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576
1-[1-(4-methoxybenzoyl)piperidin-4-yl]imidazolidin-2-one
CID 134790027
9-(4-methoxybenzoyl)-4,5-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 134070740
[4-(4-methoxyphenyl)phenyl]-morpholin-4-ylmethanone
CID 3530238
[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 38472427
1-(4-methoxybenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982451

Frequently Asked Questions

What is the IUPAC name of (5S)-13-acetyl-9-(4-methoxybenzoyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The IUPAC name of (5S)-13-acetyl-9-(4-methoxybenzoyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (CID 97439565) is (5S)-13-acetyl-9-(4-methoxybenzoyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.
What is the SMILES notation for (5S)-13-acetyl-9-(4-methoxybenzoyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The canonical SMILES for (5S)-13-acetyl-9-(4-methoxybenzoyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is COc1ccc(C(=O)N2CCC3(CC2)CN(C(C)=O)C[C@]32CCNC2=O)cc1.
What is the InChIKey of (5S)-13-acetyl-9-(4-methoxybenzoyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The InChIKey is JTRNLVJPXCZCCT-NRFANRHFSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-15(25)24-13-20(21(14-24)7-10-22-19(21)27)8-11-23(12-9-20)18(26)16-3-5-17(28-2)6-4-16/h3-6H,7-14H2,1-2H3,(H,22,27)/t21-/m0/s1.
What are the key properties of (5S)-13-acetyl-9-(4-methoxybenzoyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
(5S)-13-acetyl-9-(4-methoxybenzoyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one has a molecular weight of 385.46 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-13-acetyl-9-(4-methoxybenzoyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is sourced from PubChem (CID 97439565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).