(1R,4aR)-1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;hydrochloride

C23H33ClN2O3S — CID 22861501

IUPAC(1R,4aR)-1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;hydrochloride
SMILESCCS(=O)(=O)c1ccc(OC)c(-c2ccc(C[C@H]3NCC[C@H]4CCCCC43)[nH]2)c1.Cl
InChIInChI=1S/C23H32N2O3S.ClH/c1-3-29(26,27)18-9-11-23(28-2)20(15-18)21-10-8-17(25-21)14-22-19-7-5-4-6-16(19)12-13-24-22;/h8-11,15-16,19,22,24-25H,3-7,12-14H2,1-2H3;1H/t16-,19?,22-;/m1./s1
InChIKeyKSTABALAGFIECC-KCGVNFTDSA-N
MW453.05 g/mol
LogP4.62
Rot. Bonds6

About (1R,4aR)-1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;hydrochloride

(1R,4aR)-1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;hydrochloride (PubChem CID 22861501) has the molecular formula C23H33ClN2O3S and a molecular weight of 453.05 g/mol. Its IUPAC name is (1R,4aR)-1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;hydrochloride.

Molecular Properties

Compound Name(1R,4aR)-1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;hydrochloride
PubChem CID22861501
Molecular FormulaC23H33ClN2O3S
Molecular Weight453.05 g/mol
Exact Mass452.19
IUPAC Name(1R,4aR)-1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;hydrochloride
SMILESCCS(=O)(=O)c1ccc(OC)c(-c2ccc(C[C@H]3NCC[C@H]4CCCCC43)[nH]2)c1.Cl
InChIInChI=1S/C23H32N2O3S.ClH/c1-3-29(26,27)18-9-11-23(28-2)20(15-18)21-10-8-17(25-21)14-22-19-7-5-4-6-16(19)12-13-24-22;/h8-11,15-16,19,22,24-25H,3-7,12-14H2,1-2H3;1H/t16-,19?,22-;/m1./s1
InChIKeyKSTABALAGFIECC-KCGVNFTDSA-N
XLogP4.62
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.05
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,4aR)-1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4aR)-1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;hydrochloride?
The IUPAC name of (1R,4aR)-1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;hydrochloride (CID 22861501) is (1R,4aR)-1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;hydrochloride.
What is the SMILES notation for (1R,4aR)-1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;hydrochloride?
The canonical SMILES for (1R,4aR)-1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;hydrochloride is CCS(=O)(=O)c1ccc(OC)c(-c2ccc(C[C@H]3NCC[C@H]4CCCCC43)[nH]2)c1.Cl.
What is the InChIKey of (1R,4aR)-1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;hydrochloride?
The InChIKey is KSTABALAGFIECC-KCGVNFTDSA-N. The full InChI is InChI=1S/C23H32N2O3S.ClH/c1-3-29(26,27)18-9-11-23(28-2)20(15-18)21-10-8-17(25-21)14-22-19-7-5-4-6-16(19)12-13-24-22;/h8-11,15-16,19,22,24-25H,3-7,12-14H2,1-2H3;1H/t16-,19?,22-;/m1./s1.
What are the key properties of (1R,4aR)-1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;hydrochloride?
(1R,4aR)-1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;hydrochloride has a molecular weight of 453.05 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR)-1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;hydrochloride is sourced from PubChem (CID 22861501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).