(3aS,7aR)-5-(cyclopropylmethyl)-2-propylsulfonyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

C14H24N2O3S — CID 97403058

IUPAC(3aS,7aR)-5-(cyclopropylmethyl)-2-propylsulfonyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCCCS(=O)(=O)N1C[C@@H]2CCN(CC3CC3)C(=O)[C@@H]2C1
InChIInChI=1S/C14H24N2O3S/c1-2-7-20(18,19)16-9-12-5-6-15(8-11-3-4-11)14(17)13(12)10-16/h11-13H,2-10H2,1H3/t12-,13+/m0/s1
InChIKeyZFSSCBNLVCUHOC-QWHCGFSZSA-N
MW300.42 g/mol
LogP0.92
Rot. Bonds5

About (3aS,7aR)-5-(cyclopropylmethyl)-2-propylsulfonyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

(3aS,7aR)-5-(cyclopropylmethyl)-2-propylsulfonyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 97403058) has the molecular formula C14H24N2O3S and a molecular weight of 300.42 g/mol. Its IUPAC name is (3aS,7aR)-5-(cyclopropylmethyl)-2-propylsulfonyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name(3aS,7aR)-5-(cyclopropylmethyl)-2-propylsulfonyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID97403058
Molecular FormulaC14H24N2O3S
Molecular Weight300.42 g/mol
Exact Mass300.15
IUPAC Name(3aS,7aR)-5-(cyclopropylmethyl)-2-propylsulfonyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCCCS(=O)(=O)N1C[C@@H]2CCN(CC3CC3)C(=O)[C@@H]2C1
InChIInChI=1S/C14H24N2O3S/c1-2-7-20(18,19)16-9-12-5-6-15(8-11-3-4-11)14(17)13(12)10-16/h11-13H,2-10H2,1H3/t12-,13+/m0/s1
InChIKeyZFSSCBNLVCUHOC-QWHCGFSZSA-N
XLogP0.92
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-propylsulfonyl-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 134073311
1-(cyclopropylmethyl)-4-propylsulfonyl-1,4-diazepane
CID 95751498
2-[1-[5-(cyclopropylmethyl)-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]cyclobutyl]acetic acid
CID 131683079
5-(cyclopropylmethyl)-2-(1-methylcyclohex-3-ene-1-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131683041
1-[4-(1-propylsulfonylpyrrolidin-3-yl)piperidin-1-yl]ethanone
CID 91921325
(3S)-1-propylsulfonylpyrrolidin-3-ol
CID 64723970
1-propylsulfonylpyrrolidin-3-ol
CID 62916606
3-methyl-1-propylsulfonylpiperidin-4-one
CID 114500092
1-propylsulfonylpiperidin-3-amine;hydrochloride
CID 119959785
3-(2,2-dimethylpropyl)-1-propylsulfonylpyrrolidine
CID 164775491
N-(cyclopropylmethyl)-1-propylsulfonylpiperidin-4-amine
CID 43748011
2-(3-methylbutylsulfonyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 71009119

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-5-(cyclopropylmethyl)-2-propylsulfonyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of (3aS,7aR)-5-(cyclopropylmethyl)-2-propylsulfonyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (CID 97403058) is (3aS,7aR)-5-(cyclopropylmethyl)-2-propylsulfonyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for (3aS,7aR)-5-(cyclopropylmethyl)-2-propylsulfonyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for (3aS,7aR)-5-(cyclopropylmethyl)-2-propylsulfonyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is CCCS(=O)(=O)N1C[C@@H]2CCN(CC3CC3)C(=O)[C@@H]2C1.
What is the InChIKey of (3aS,7aR)-5-(cyclopropylmethyl)-2-propylsulfonyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is ZFSSCBNLVCUHOC-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H24N2O3S/c1-2-7-20(18,19)16-9-12-5-6-15(8-11-3-4-11)14(17)13(12)10-16/h11-13H,2-10H2,1H3/t12-,13+/m0/s1.
What are the key properties of (3aS,7aR)-5-(cyclopropylmethyl)-2-propylsulfonyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
(3aS,7aR)-5-(cyclopropylmethyl)-2-propylsulfonyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 300.42 g/mol, XLogP of 0.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-5-(cyclopropylmethyl)-2-propylsulfonyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 97403058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).