1'-[(1R,2S,4S)-4-methyl-2-propan-2-ylcyclohexyl]-6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]

C36H46N2O3S — CID 172800687

IUPAC1'-[(1R,2S,4S)-4-methyl-2-propan-2-ylcyclohexyl]-6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
SMILESCC(C)[C@@H]1C[C@@H](C)CC[C@H]1N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)Cc5ccccn5)cc4)ccc3O2)CC1
InChIInChI=1S/C36H46N2O3S/c1-26(2)33-22-27(3)7-13-34(33)38-20-17-36(18-21-38)16-15-31-23-30(12-14-35(31)41-36)29-10-8-28(9-11-29)24-42(39,40)25-32-6-4-5-19-37-32/h4-6,8-12,14,19,23,26-27,33-34H,7,13,15-18,20-22,24-25H2,1-3H3/t27-,33-,34+/m0/s1
InChIKeyQUXABQXERCJPDG-FBBJSWSOSA-N
MW586.84 g/mol
LogP7.48
Rot. Bonds7

About 1'-[(1R,2S,4S)-4-methyl-2-propan-2-ylcyclohexyl]-6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]

1'-[(1R,2S,4S)-4-methyl-2-propan-2-ylcyclohexyl]-6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine] (PubChem CID 172800687) has the molecular formula C36H46N2O3S and a molecular weight of 586.84 g/mol. Its IUPAC name is 1'-[(1R,2S,4S)-4-methyl-2-propan-2-ylcyclohexyl]-6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine].

Molecular Properties

Compound Name1'-[(1R,2S,4S)-4-methyl-2-propan-2-ylcyclohexyl]-6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
PubChem CID172800687
Molecular FormulaC36H46N2O3S
Molecular Weight586.84 g/mol
Exact Mass586.32
IUPAC Name1'-[(1R,2S,4S)-4-methyl-2-propan-2-ylcyclohexyl]-6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
SMILESCC(C)[C@@H]1C[C@@H](C)CC[C@H]1N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)Cc5ccccn5)cc4)ccc3O2)CC1
InChIInChI=1S/C36H46N2O3S/c1-26(2)33-22-27(3)7-13-34(33)38-20-17-36(18-21-38)16-15-31-23-30(12-14-35(31)41-36)29-10-8-28(9-11-29)24-42(39,40)25-32-6-4-5-19-37-32/h4-6,8-12,14,19,23,26-27,33-34H,7,13,15-18,20-22,24-25H2,1-3H3/t27-,33-,34+/m0/s1
InChIKeyQUXABQXERCJPDG-FBBJSWSOSA-N
XLogP7.48
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.84
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1'-[(1R,2S,4S)-4-methyl-2-propan-2-ylcyclohexyl]-6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine] with MolForge

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Related Compounds

1-cyclopropylethyl 6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71081530
1'-tert-butyl-7-fluoro-6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172860091
6-[4-(benzylsulfonylmethyl)phenyl]-1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172738250
6-[4-(benzylsulfonylmethyl)phenyl]-1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172865503
6-[5-(benzylsulfonylmethyl)-2-pyridinyl]-1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172786610
1'-(2-adamantyl)-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172685878
1'-benzyl-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172686393
6-[4-(benzylsulfonylmethyl)phenyl]-1'-(3,3,4,4,4-pentafluorobutyl)spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172714840
tert-butyl 4-[6-[4-(benzylsulfonylmethyl)phenyl]-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-2'-yl]piperidine-1-carboxylate
CID 172838539
1'-tert-butyl-6-[4-[(3-methyloxetan-3-yl)methylsulfonylmethyl]phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172695405
(4-tert-butylcyclohexyl) 6-[4-(3-oxo-4-pyridin-2-ylbutyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71081558
1'-(2,2-dimethylpropyl)-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172838421

Frequently Asked Questions

What is the IUPAC name of 1'-[(1R,2S,4S)-4-methyl-2-propan-2-ylcyclohexyl]-6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]?
The IUPAC name of 1'-[(1R,2S,4S)-4-methyl-2-propan-2-ylcyclohexyl]-6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine] (CID 172800687) is 1'-[(1R,2S,4S)-4-methyl-2-propan-2-ylcyclohexyl]-6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine].
What is the SMILES notation for 1'-[(1R,2S,4S)-4-methyl-2-propan-2-ylcyclohexyl]-6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]?
The canonical SMILES for 1'-[(1R,2S,4S)-4-methyl-2-propan-2-ylcyclohexyl]-6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine] is CC(C)[C@@H]1C[C@@H](C)CC[C@H]1N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)Cc5ccccn5)cc4)ccc3O2)CC1.
What is the InChIKey of 1'-[(1R,2S,4S)-4-methyl-2-propan-2-ylcyclohexyl]-6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]?
The InChIKey is QUXABQXERCJPDG-FBBJSWSOSA-N. The full InChI is InChI=1S/C36H46N2O3S/c1-26(2)33-22-27(3)7-13-34(33)38-20-17-36(18-21-38)16-15-31-23-30(12-14-35(31)41-36)29-10-8-28(9-11-29)24-42(39,40)25-32-6-4-5-19-37-32/h4-6,8-12,14,19,23,26-27,33-34H,7,13,15-18,20-22,24-25H2,1-3H3/t27-,33-,34+/m0/s1.
What are the key properties of 1'-[(1R,2S,4S)-4-methyl-2-propan-2-ylcyclohexyl]-6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]?
1'-[(1R,2S,4S)-4-methyl-2-propan-2-ylcyclohexyl]-6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine] has a molecular weight of 586.84 g/mol, XLogP of 7.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(1R,2S,4S)-4-methyl-2-propan-2-ylcyclohexyl]-6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine] is sourced from PubChem (CID 172800687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).