(5S,9S)-7-(3,4-dimethylbenzoyl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one

C17H22N2O2 — CID 97471660

IUPAC(5S,9S)-7-(3,4-dimethylbenzoyl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one
SMILESCc1ccc(C(=O)N2C[C@@H](C)[C@@]3(CCNC3=O)C2)cc1C
InChIInChI=1S/C17H22N2O2/c1-11-4-5-14(8-12(11)2)15(20)19-9-13(3)17(10-19)6-7-18-16(17)21/h4-5,8,13H,6-7,9-10H2,1-3H3,(H,18,21)/t13-,17-/m1/s1
InChIKeyJTXKZZCQUBSMQY-CXAGYDPISA-N
MW286.38 g/mol
LogP1.90
Rot. Bonds1

About (5S,9S)-7-(3,4-dimethylbenzoyl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one

(5S,9S)-7-(3,4-dimethylbenzoyl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 97471660) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is (5S,9S)-7-(3,4-dimethylbenzoyl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S,9S)-7-(3,4-dimethylbenzoyl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID97471660
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name(5S,9S)-7-(3,4-dimethylbenzoyl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one
SMILESCc1ccc(C(=O)N2C[C@@H](C)[C@@]3(CCNC3=O)C2)cc1C
InChIInChI=1S/C17H22N2O2/c1-11-4-5-14(8-12(11)2)15(20)19-9-13(3)17(10-19)6-7-18-16(17)21/h4-5,8,13H,6-7,9-10H2,1-3H3,(H,18,21)/t13-,17-/m1/s1
InChIKeyJTXKZZCQUBSMQY-CXAGYDPISA-N
XLogP1.90
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5S,9S)-9-methyl-7-(6-methylpyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 124812787
(6R,11S)-8-(4-chloro-3-methylbenzoyl)-11-hydroxy-2,8-diazaspiro[5.5]undecan-1-one
CID 164692516
4-(3,4-dimethylbenzoyl)-1,4-diazepan-2-one
CID 62896266
4-(3,4-dimethylbenzoyl)-3-methylpiperazin-2-one
CID 63373754
(5S,9S)-7-(2,5-dimethylfuran-3-carbonyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one
CID 97392356
[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(3,4-dimethylphenyl)methanone
CID 114781527
(3,4-dimethylphenyl)-[3-[(1R)-1-hydroxyethyl]azetidin-1-yl]methanone
CID 154866258
1-(3,4-dimethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55166899
4-[1-(3,4-dimethylbenzoyl)azetidin-3-yl]benzonitrile
CID 123312174
2-[[(4R)-1-(3,4-dimethylbenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 128970737
(3-aminopiperidin-1-yl)-(3,4-dimethylphenyl)methanone;hydrochloride
CID 119381443
1-(3,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119496

Frequently Asked Questions

What is the IUPAC name of (5S,9S)-7-(3,4-dimethylbenzoyl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S,9S)-7-(3,4-dimethylbenzoyl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one (CID 97471660) is (5S,9S)-7-(3,4-dimethylbenzoyl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S,9S)-7-(3,4-dimethylbenzoyl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S,9S)-7-(3,4-dimethylbenzoyl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one is Cc1ccc(C(=O)N2C[C@@H](C)[C@@]3(CCNC3=O)C2)cc1C.
What is the InChIKey of (5S,9S)-7-(3,4-dimethylbenzoyl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is JTXKZZCQUBSMQY-CXAGYDPISA-N. The full InChI is InChI=1S/C17H22N2O2/c1-11-4-5-14(8-12(11)2)15(20)19-9-13(3)17(10-19)6-7-18-16(17)21/h4-5,8,13H,6-7,9-10H2,1-3H3,(H,18,21)/t13-,17-/m1/s1.
What are the key properties of (5S,9S)-7-(3,4-dimethylbenzoyl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one?
(5S,9S)-7-(3,4-dimethylbenzoyl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 286.38 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-7-(3,4-dimethylbenzoyl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 97471660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).