(5R)-9-(3-methoxybenzoyl)-3-methyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

C21H29N3O5S — CID 97439611

IUPAC(5R)-9-(3-methoxybenzoyl)-3-methyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCOc1cccc(C(=O)N2CCC3(CC2)CN(S(C)(=O)=O)C[C@@]32CCN(C)C2=O)c1
InChIInChI=1S/C21H29N3O5S/c1-22-10-9-21(19(22)26)15-24(30(3,27)28)14-20(21)7-11-23(12-8-20)18(25)16-5-4-6-17(13-16)29-2/h4-6,13H,7-12,14-15H2,1-3H3/t21-/m1/s1
InChIKeyGJWCNWYFKUOACW-OAQYLSRUSA-N
MW435.55 g/mol
LogP1.04
Rot. Bonds3

About (5R)-9-(3-methoxybenzoyl)-3-methyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

(5R)-9-(3-methoxybenzoyl)-3-methyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (PubChem CID 97439611) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is (5R)-9-(3-methoxybenzoyl)-3-methyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.

Molecular Properties

Compound Name(5R)-9-(3-methoxybenzoyl)-3-methyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
PubChem CID97439611
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC Name(5R)-9-(3-methoxybenzoyl)-3-methyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCOc1cccc(C(=O)N2CCC3(CC2)CN(S(C)(=O)=O)C[C@@]32CCN(C)C2=O)c1
InChIInChI=1S/C21H29N3O5S/c1-22-10-9-21(19(22)26)15-24(30(3,27)28)14-20(21)7-11-23(12-8-20)18(25)16-5-4-6-17(13-16)29-2/h4-6,13H,7-12,14-15H2,1-3H3/t21-/m1/s1
InChIKeyGJWCNWYFKUOACW-OAQYLSRUSA-N
XLogP1.04
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-benzoyl-3-ethyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134079098
3-ethyl-13-methylsulfonyl-9-(pyridine-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131644170
9-(3-fluorobenzoyl)-13-(2-methoxyethyl)-3-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134079144
8-(3-methoxybenzoyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 27421170
13-acetyl-N-(3-methoxyphenyl)-3-methyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide
CID 131644903
(3-methoxyphenyl)-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone
CID 134078666
(3-methoxyphenyl)-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 55905760
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
(3-methoxyphenyl)-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 17476588
(4S)-8-(3-methoxybenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97197781
(3S)-1-(3-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 95020177
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 26870111

Frequently Asked Questions

What is the IUPAC name of (5R)-9-(3-methoxybenzoyl)-3-methyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The IUPAC name of (5R)-9-(3-methoxybenzoyl)-3-methyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (CID 97439611) is (5R)-9-(3-methoxybenzoyl)-3-methyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.
What is the SMILES notation for (5R)-9-(3-methoxybenzoyl)-3-methyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The canonical SMILES for (5R)-9-(3-methoxybenzoyl)-3-methyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is COc1cccc(C(=O)N2CCC3(CC2)CN(S(C)(=O)=O)C[C@@]32CCN(C)C2=O)c1.
What is the InChIKey of (5R)-9-(3-methoxybenzoyl)-3-methyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The InChIKey is GJWCNWYFKUOACW-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H29N3O5S/c1-22-10-9-21(19(22)26)15-24(30(3,27)28)14-20(21)7-11-23(12-8-20)18(25)16-5-4-6-17(13-16)29-2/h4-6,13H,7-12,14-15H2,1-3H3/t21-/m1/s1.
What are the key properties of (5R)-9-(3-methoxybenzoyl)-3-methyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
(5R)-9-(3-methoxybenzoyl)-3-methyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one has a molecular weight of 435.55 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-9-(3-methoxybenzoyl)-3-methyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is sourced from PubChem (CID 97439611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).