(4aS,8aS)-N-[3-(4-fluorophenoxy)-5-(4-methylsulfonylcyclohexyl)oxyphenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide

C29H37FN2O6S — CID 155322982

IUPAC(4aS,8aS)-N-[3-(4-fluorophenoxy)-5-(4-methylsulfonylcyclohexyl)oxyphenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
SMILESCS(=O)(=O)C1CCC(Oc2cc(NC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)cc(Oc3ccc(F)cc3)c2)CC1
InChIInChI=1S/C29H37FN2O6S/c1-39(35,36)27-11-9-24(10-12-27)38-26-17-22(16-25(18-26)37-23-7-5-21(30)6-8-23)31-28(33)32-15-14-29(34)13-3-2-4-20(29)19-32/h5-8,16-18,20,24,27,34H,2-4,9-15,19H2,1H3,(H,31,33)/t20-,24?,27?,29-/m0/s1
InChIKeyNMINMSGQHKRQFM-JEFKWEDGSA-N
MW560.69 g/mol
LogP5.51
Rot. Bonds6

About (4aS,8aS)-N-[3-(4-fluorophenoxy)-5-(4-methylsulfonylcyclohexyl)oxyphenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide

(4aS,8aS)-N-[3-(4-fluorophenoxy)-5-(4-methylsulfonylcyclohexyl)oxyphenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide (PubChem CID 155322982) has the molecular formula C29H37FN2O6S and a molecular weight of 560.69 g/mol. Its IUPAC name is (4aS,8aS)-N-[3-(4-fluorophenoxy)-5-(4-methylsulfonylcyclohexyl)oxyphenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide.

Molecular Properties

Compound Name(4aS,8aS)-N-[3-(4-fluorophenoxy)-5-(4-methylsulfonylcyclohexyl)oxyphenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
PubChem CID155322982
Molecular FormulaC29H37FN2O6S
Molecular Weight560.69 g/mol
Exact Mass560.24
IUPAC Name(4aS,8aS)-N-[3-(4-fluorophenoxy)-5-(4-methylsulfonylcyclohexyl)oxyphenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
SMILESCS(=O)(=O)C1CCC(Oc2cc(NC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)cc(Oc3ccc(F)cc3)c2)CC1
InChIInChI=1S/C29H37FN2O6S/c1-39(35,36)27-11-9-24(10-12-27)38-26-17-22(16-25(18-26)37-23-7-5-21(30)6-8-23)31-28(33)32-15-14-29(34)13-3-2-4-20(29)19-32/h5-8,16-18,20,24,27,34H,2-4,9-15,19H2,1H3,(H,31,33)/t20-,24?,27?,29-/m0/s1
InChIKeyNMINMSGQHKRQFM-JEFKWEDGSA-N
XLogP5.51
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.69
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4aS,8aS)-N-[3-(4-fluorophenoxy)-5-(4-methylsulfonylcyclohexyl)oxyphenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-N-[3-(4-fluorophenoxy)-5-(4-methylsulfonylcyclohexyl)oxyphenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
The IUPAC name of (4aS,8aS)-N-[3-(4-fluorophenoxy)-5-(4-methylsulfonylcyclohexyl)oxyphenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide (CID 155322982) is (4aS,8aS)-N-[3-(4-fluorophenoxy)-5-(4-methylsulfonylcyclohexyl)oxyphenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide.
What is the SMILES notation for (4aS,8aS)-N-[3-(4-fluorophenoxy)-5-(4-methylsulfonylcyclohexyl)oxyphenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
The canonical SMILES for (4aS,8aS)-N-[3-(4-fluorophenoxy)-5-(4-methylsulfonylcyclohexyl)oxyphenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide is CS(=O)(=O)C1CCC(Oc2cc(NC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)cc(Oc3ccc(F)cc3)c2)CC1.
What is the InChIKey of (4aS,8aS)-N-[3-(4-fluorophenoxy)-5-(4-methylsulfonylcyclohexyl)oxyphenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
The InChIKey is NMINMSGQHKRQFM-JEFKWEDGSA-N. The full InChI is InChI=1S/C29H37FN2O6S/c1-39(35,36)27-11-9-24(10-12-27)38-26-17-22(16-25(18-26)37-23-7-5-21(30)6-8-23)31-28(33)32-15-14-29(34)13-3-2-4-20(29)19-32/h5-8,16-18,20,24,27,34H,2-4,9-15,19H2,1H3,(H,31,33)/t20-,24?,27?,29-/m0/s1.
What are the key properties of (4aS,8aS)-N-[3-(4-fluorophenoxy)-5-(4-methylsulfonylcyclohexyl)oxyphenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
(4aS,8aS)-N-[3-(4-fluorophenoxy)-5-(4-methylsulfonylcyclohexyl)oxyphenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide has a molecular weight of 560.69 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-N-[3-(4-fluorophenoxy)-5-(4-methylsulfonylcyclohexyl)oxyphenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide is sourced from PubChem (CID 155322982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).