1-phenyl-4-[[4-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-1-yl]methyl]piperidin-4-ol

C35H42N6OS — CID 177319258

IUPAC1-phenyl-4-[[4-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-1-yl]methyl]piperidin-4-ol
SMILESCc1sc2c(c1C)C(c1ccc(C3CCN(CC4(O)CCN(c5ccccc5)CC4)CC3)cc1)=N[C@@H](C)c1nnc(C)n1-2
InChIInChI=1S/C35H42N6OS/c1-23-25(3)43-34-31(23)32(36-24(2)33-38-37-26(4)41(33)34)29-12-10-27(11-13-29)28-14-18-39(19-15-28)22-35(42)16-20-40(21-17-35)30-8-6-5-7-9-30/h5-13,24,28,42H,14-22H2,1-4H3/t24-/m0/s1
InChIKeyGIXFRYHXKLYORL-DEOSSOPVSA-N
MW594.83 g/mol
LogP6.38
Rot. Bonds5

About 1-phenyl-4-[[4-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-1-yl]methyl]piperidin-4-ol

1-phenyl-4-[[4-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-1-yl]methyl]piperidin-4-ol (PubChem CID 177319258) has the molecular formula C35H42N6OS and a molecular weight of 594.83 g/mol. Its IUPAC name is 1-phenyl-4-[[4-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-1-yl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-phenyl-4-[[4-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-1-yl]methyl]piperidin-4-ol
PubChem CID177319258
Molecular FormulaC35H42N6OS
Molecular Weight594.83 g/mol
Exact Mass594.31
IUPAC Name1-phenyl-4-[[4-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-1-yl]methyl]piperidin-4-ol
SMILESCc1sc2c(c1C)C(c1ccc(C3CCN(CC4(O)CCN(c5ccccc5)CC4)CC3)cc1)=N[C@@H](C)c1nnc(C)n1-2
InChIInChI=1S/C35H42N6OS/c1-23-25(3)43-34-31(23)32(36-24(2)33-38-37-26(4)41(33)34)29-12-10-27(11-13-29)28-14-18-39(19-15-28)22-35(42)16-20-40(21-17-35)30-8-6-5-7-9-30/h5-13,24,28,42H,14-22H2,1-4H3/t24-/m0/s1
InChIKeyGIXFRYHXKLYORL-DEOSSOPVSA-N
XLogP6.38
TPSA69.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.83
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-phenyl-4-[[4-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-1-yl]methyl]piperidin-4-ol with MolForge

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Related Compounds

4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-ol
CID 177319186
4-[[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-ol
CID 177266386
7-[[4-[3,5-difluoro-4-[(1R)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]methyl]-2-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-2-azaspiro[3.5]nonan-7-ol;fluorobenzene
CID 177319534
benzene;4-[[4-(5-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-ol;5,6,7,8-tetrahydronaphthalen-2-ol
CID 177319382
(4-phenylpiperazin-1-yl)-[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-yl]methanone
CID 177319407
(5R,6S)-6-phenyl-5-[4-[1-[[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 177266142
1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-4-[[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-ol
CID 177266227
4-[[4-[3,5-difluoro-4-[(1R)-1-(4-hydroxy-2-methylphenyl)propyl]phenyl]piperidin-1-yl]methyl]-1-[3-methoxy-4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-ol
CID 177319523
4-[[4-[4-[(1S,2S)-2-(2,3-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-fluorophenyl]piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-ol
CID 177266632
5-[4-[3-[[4-hydroxy-4-[[3-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-1-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 177266622
6-(2,4-dichlorophenyl)-5-[4-[4-[[4-hydroxy-1-[4-[(9R)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 177266611
(5R,6S)-6-phenyl-5-[4-[2-[[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 177266652

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-[[4-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-1-yl]methyl]piperidin-4-ol?
The IUPAC name of 1-phenyl-4-[[4-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-1-yl]methyl]piperidin-4-ol (CID 177319258) is 1-phenyl-4-[[4-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-1-yl]methyl]piperidin-4-ol.
What is the SMILES notation for 1-phenyl-4-[[4-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-1-yl]methyl]piperidin-4-ol?
The canonical SMILES for 1-phenyl-4-[[4-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-1-yl]methyl]piperidin-4-ol is Cc1sc2c(c1C)C(c1ccc(C3CCN(CC4(O)CCN(c5ccccc5)CC4)CC3)cc1)=N[C@@H](C)c1nnc(C)n1-2.
What is the InChIKey of 1-phenyl-4-[[4-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-1-yl]methyl]piperidin-4-ol?
The InChIKey is GIXFRYHXKLYORL-DEOSSOPVSA-N. The full InChI is InChI=1S/C35H42N6OS/c1-23-25(3)43-34-31(23)32(36-24(2)33-38-37-26(4)41(33)34)29-12-10-27(11-13-29)28-14-18-39(19-15-28)22-35(42)16-20-40(21-17-35)30-8-6-5-7-9-30/h5-13,24,28,42H,14-22H2,1-4H3/t24-/m0/s1.
What are the key properties of 1-phenyl-4-[[4-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-1-yl]methyl]piperidin-4-ol?
1-phenyl-4-[[4-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-1-yl]methyl]piperidin-4-ol has a molecular weight of 594.83 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-[[4-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-1-yl]methyl]piperidin-4-ol is sourced from PubChem (CID 177319258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).