(6R,6aR)-4-methylsulfonyl-6-propan-2-yl-1-[5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride

C19H27ClN4O5S — CID 70106941

IUPAC(6R,6aR)-4-methylsulfonyl-6-propan-2-yl-1-[5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride
SMILESCC(C)[C@H]1C(=O)N(S(C)(=O)=O)C2=CCN(C(=O)c3cc(CN4CCCC4)on3)[C@@H]21.Cl
InChIInChI=1S/C19H26N4O5S.ClH/c1-12(2)16-17-15(23(19(16)25)29(3,26)27)6-9-22(17)18(24)14-10-13(28-20-14)11-21-7-4-5-8-21;/h6,10,12,16-17H,4-5,7-9,11H2,1-3H3;1H/t16-,17+;/m1./s1
InChIKeyIGHFJQCEOGXDPN-PPPUBMIESA-N
MW458.97 g/mol
LogP1.47
Rot. Bonds5

About (6R,6aR)-4-methylsulfonyl-6-propan-2-yl-1-[5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride

(6R,6aR)-4-methylsulfonyl-6-propan-2-yl-1-[5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride (PubChem CID 70106941) has the molecular formula C19H27ClN4O5S and a molecular weight of 458.97 g/mol. Its IUPAC name is (6R,6aR)-4-methylsulfonyl-6-propan-2-yl-1-[5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride.

Molecular Properties

Compound Name(6R,6aR)-4-methylsulfonyl-6-propan-2-yl-1-[5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride
PubChem CID70106941
Molecular FormulaC19H27ClN4O5S
Molecular Weight458.97 g/mol
Exact Mass458.14
IUPAC Name(6R,6aR)-4-methylsulfonyl-6-propan-2-yl-1-[5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride
SMILESCC(C)[C@H]1C(=O)N(S(C)(=O)=O)C2=CCN(C(=O)c3cc(CN4CCCC4)on3)[C@@H]21.Cl
InChIInChI=1S/C19H26N4O5S.ClH/c1-12(2)16-17-15(23(19(16)25)29(3,26)27)6-9-22(17)18(24)14-10-13(28-20-14)11-21-7-4-5-8-21;/h6,10,12,16-17H,4-5,7-9,11H2,1-3H3;1H/t16-,17+;/m1./s1
InChIKeyIGHFJQCEOGXDPN-PPPUBMIESA-N
XLogP1.47
TPSA104.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (6R,6aR)-4-methylsulfonyl-6-propan-2-yl-1-[5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6R,6aR)-4-methylsulfonyl-6-propan-2-yl-1-[5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride?
The IUPAC name of (6R,6aR)-4-methylsulfonyl-6-propan-2-yl-1-[5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride (CID 70106941) is (6R,6aR)-4-methylsulfonyl-6-propan-2-yl-1-[5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride.
What is the SMILES notation for (6R,6aR)-4-methylsulfonyl-6-propan-2-yl-1-[5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride?
The canonical SMILES for (6R,6aR)-4-methylsulfonyl-6-propan-2-yl-1-[5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride is CC(C)[C@H]1C(=O)N(S(C)(=O)=O)C2=CCN(C(=O)c3cc(CN4CCCC4)on3)[C@@H]21.Cl.
What is the InChIKey of (6R,6aR)-4-methylsulfonyl-6-propan-2-yl-1-[5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride?
The InChIKey is IGHFJQCEOGXDPN-PPPUBMIESA-N. The full InChI is InChI=1S/C19H26N4O5S.ClH/c1-12(2)16-17-15(23(19(16)25)29(3,26)27)6-9-22(17)18(24)14-10-13(28-20-14)11-21-7-4-5-8-21;/h6,10,12,16-17H,4-5,7-9,11H2,1-3H3;1H/t16-,17+;/m1./s1.
What are the key properties of (6R,6aR)-4-methylsulfonyl-6-propan-2-yl-1-[5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride?
(6R,6aR)-4-methylsulfonyl-6-propan-2-yl-1-[5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride has a molecular weight of 458.97 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,6aR)-4-methylsulfonyl-6-propan-2-yl-1-[5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride is sourced from PubChem (CID 70106941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).