(3S,3aS,5S,6aS)-3-(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-2-(oxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine

C19H30N4O3S — CID 170731414

IUPAC(3S,3aS,5S,6aS)-3-(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-2-(oxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESCn1nc(C2CC2)cc1S(=O)(=O)[C@H]1[C@H]2C[C@@H](N)C[C@@H]2CN1C1CCOCC1
InChIInChI=1S/C19H30N4O3S/c1-22-18(10-17(21-22)12-2-3-12)27(24,25)19-16-9-14(20)8-13(16)11-23(19)15-4-6-26-7-5-15/h10,12-16,19H,2-9,11,20H2,1H3/t13-,14+,16+,19+/m1/s1
InChIKeyCHNZCMCWLBVEPL-DFHZNHDVSA-N
MW394.54 g/mol
LogP1.25
Rot. Bonds4

About (3S,3aS,5S,6aS)-3-(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-2-(oxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine

(3S,3aS,5S,6aS)-3-(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-2-(oxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (PubChem CID 170731414) has the molecular formula C19H30N4O3S and a molecular weight of 394.54 g/mol. Its IUPAC name is (3S,3aS,5S,6aS)-3-(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-2-(oxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.

Molecular Properties

Compound Name(3S,3aS,5S,6aS)-3-(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-2-(oxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
PubChem CID170731414
Molecular FormulaC19H30N4O3S
Molecular Weight394.54 g/mol
Exact Mass394.20
IUPAC Name(3S,3aS,5S,6aS)-3-(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-2-(oxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESCn1nc(C2CC2)cc1S(=O)(=O)[C@H]1[C@H]2C[C@@H](N)C[C@@H]2CN1C1CCOCC1
InChIInChI=1S/C19H30N4O3S/c1-22-18(10-17(21-22)12-2-3-12)27(24,25)19-16-9-14(20)8-13(16)11-23(19)15-4-6-26-7-5-15/h10,12-16,19H,2-9,11,20H2,1H3/t13-,14+,16+,19+/m1/s1
InChIKeyCHNZCMCWLBVEPL-DFHZNHDVSA-N
XLogP1.25
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S,3aS,5S,6aS)-3-(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-2-(oxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5S,6aS)-3-(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-2-(oxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The IUPAC name of (3S,3aS,5S,6aS)-3-(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-2-(oxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (CID 170731414) is (3S,3aS,5S,6aS)-3-(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-2-(oxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.
What is the SMILES notation for (3S,3aS,5S,6aS)-3-(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-2-(oxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The canonical SMILES for (3S,3aS,5S,6aS)-3-(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-2-(oxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is Cn1nc(C2CC2)cc1S(=O)(=O)[C@H]1[C@H]2C[C@@H](N)C[C@@H]2CN1C1CCOCC1.
What is the InChIKey of (3S,3aS,5S,6aS)-3-(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-2-(oxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The InChIKey is CHNZCMCWLBVEPL-DFHZNHDVSA-N. The full InChI is InChI=1S/C19H30N4O3S/c1-22-18(10-17(21-22)12-2-3-12)27(24,25)19-16-9-14(20)8-13(16)11-23(19)15-4-6-26-7-5-15/h10,12-16,19H,2-9,11,20H2,1H3/t13-,14+,16+,19+/m1/s1.
What are the key properties of (3S,3aS,5S,6aS)-3-(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-2-(oxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
(3S,3aS,5S,6aS)-3-(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-2-(oxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine has a molecular weight of 394.54 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5S,6aS)-3-(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-2-(oxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is sourced from PubChem (CID 170731414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).