(3aS,6R,6aR)-1-[5-[(dicyclohexylamino)methyl]pyrazine-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride

C28H44ClN5O4S — CID 70089776

IUPAC(3aS,6R,6aR)-1-[5-[(dicyclohexylamino)methyl]pyrazine-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride
SMILESCC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)c3cnc(CN(C4CCCCC4)C4CCCCC4)cn3)[C@H]12.Cl
InChIInChI=1S/C28H43N5O4S.ClH/c1-19(2)25-26-24(33(28(25)35)38(3,36)37)14-15-31(26)27(34)23-17-29-20(16-30-23)18-32(21-10-6-4-7-11-21)22-12-8-5-9-13-22;/h16-17,19,21-22,24-26H,4-15,18H2,1-3H3;1H/t24-,25+,26-;/m0./s1
InChIKeyUWCWWUNITDMFPM-IZTVGRIKSA-N
MW582.21 g/mol
LogP4.02
Rot. Bonds7

About (3aS,6R,6aR)-1-[5-[(dicyclohexylamino)methyl]pyrazine-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride

(3aS,6R,6aR)-1-[5-[(dicyclohexylamino)methyl]pyrazine-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride (PubChem CID 70089776) has the molecular formula C28H44ClN5O4S and a molecular weight of 582.21 g/mol. Its IUPAC name is (3aS,6R,6aR)-1-[5-[(dicyclohexylamino)methyl]pyrazine-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride.

Molecular Properties

Compound Name(3aS,6R,6aR)-1-[5-[(dicyclohexylamino)methyl]pyrazine-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride
PubChem CID70089776
Molecular FormulaC28H44ClN5O4S
Molecular Weight582.21 g/mol
Exact Mass581.28
IUPAC Name(3aS,6R,6aR)-1-[5-[(dicyclohexylamino)methyl]pyrazine-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride
SMILESCC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)c3cnc(CN(C4CCCCC4)C4CCCCC4)cn3)[C@H]12.Cl
InChIInChI=1S/C28H43N5O4S.ClH/c1-19(2)25-26-24(33(28(25)35)38(3,36)37)14-15-31(26)27(34)23-17-29-20(16-30-23)18-32(21-10-6-4-7-11-21)22-12-8-5-9-13-22;/h16-17,19,21-22,24-26H,4-15,18H2,1-3H3;1H/t24-,25+,26-;/m0./s1
InChIKeyUWCWWUNITDMFPM-IZTVGRIKSA-N
XLogP4.02
TPSA103.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.21
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3aS,6R,6aR)-1-[5-[(dicyclohexylamino)methyl]pyrazine-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aR)-1-[5-[(dicyclohexylamino)methyl]pyrazine-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride?
The IUPAC name of (3aS,6R,6aR)-1-[5-[(dicyclohexylamino)methyl]pyrazine-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride (CID 70089776) is (3aS,6R,6aR)-1-[5-[(dicyclohexylamino)methyl]pyrazine-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride.
What is the SMILES notation for (3aS,6R,6aR)-1-[5-[(dicyclohexylamino)methyl]pyrazine-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride?
The canonical SMILES for (3aS,6R,6aR)-1-[5-[(dicyclohexylamino)methyl]pyrazine-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride is CC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)c3cnc(CN(C4CCCCC4)C4CCCCC4)cn3)[C@H]12.Cl.
What is the InChIKey of (3aS,6R,6aR)-1-[5-[(dicyclohexylamino)methyl]pyrazine-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride?
The InChIKey is UWCWWUNITDMFPM-IZTVGRIKSA-N. The full InChI is InChI=1S/C28H43N5O4S.ClH/c1-19(2)25-26-24(33(28(25)35)38(3,36)37)14-15-31(26)27(34)23-17-29-20(16-30-23)18-32(21-10-6-4-7-11-21)22-12-8-5-9-13-22;/h16-17,19,21-22,24-26H,4-15,18H2,1-3H3;1H/t24-,25+,26-;/m0./s1.
What are the key properties of (3aS,6R,6aR)-1-[5-[(dicyclohexylamino)methyl]pyrazine-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride?
(3aS,6R,6aR)-1-[5-[(dicyclohexylamino)methyl]pyrazine-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride has a molecular weight of 582.21 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aR)-1-[5-[(dicyclohexylamino)methyl]pyrazine-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride is sourced from PubChem (CID 70089776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).