10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

C46H46N10O2S — CID 157249081

IUPAC10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESO=S(=O)(c1ccccc1)n1ccc2c3c(cnc21)ncn3[C@@H]1CCCN(Cc2ccccc2)C1.c1ccc(CN2CCC[C@@H](n3cnc4cnc5[nH]ccc5c43)C2)cc1
InChIInChI=1S/C26H25N5O2S.C20H21N5/c32-34(33,22-11-5-2-6-12-22)31-15-13-23-25-24(16-27-26(23)31)28-19-30(25)21-10-7-14-29(18-21)17-20-8-3-1-4-9-20;1-2-5-15(6-3-1)12-24-10-4-7-16(13-24)25-14-23-18-11-22-20-17(19(18)25)8-9-21-20/h1-6,8-9,11-13,15-16,19,21H,7,10,14,17-18H2;1-3,5-6,8-9,11,14,16H,4,7,10,12-13H2,(H,21,22)/t21-;16-/m11/s1
InChIKeyAWCYPZCMSDPCNV-HMAMDFSFSA-N
MW803.01 g/mol
LogP8.21
Rot. Bonds8

About 10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (PubChem CID 157249081) has the molecular formula C46H46N10O2S and a molecular weight of 803.01 g/mol. Its IUPAC name is 10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.

Molecular Properties

Compound Name10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
PubChem CID157249081
Molecular FormulaC46H46N10O2S
Molecular Weight803.01 g/mol
Exact Mass802.35
IUPAC Name10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESO=S(=O)(c1ccccc1)n1ccc2c3c(cnc21)ncn3[C@@H]1CCCN(Cc2ccccc2)C1.c1ccc(CN2CCC[C@@H](n3cnc4cnc5[nH]ccc5c43)C2)cc1
InChIInChI=1S/C26H25N5O2S.C20H21N5/c32-34(33,22-11-5-2-6-12-22)31-15-13-23-25-24(16-27-26(23)31)28-19-30(25)21-10-7-14-29(18-21)17-20-8-3-1-4-9-20;1-2-5-15(6-3-1)12-24-10-4-7-16(13-24)25-14-23-18-11-22-20-17(19(18)25)8-9-21-20/h1-6,8-9,11-13,15-16,19,21H,7,10,14,17-18H2;1-3,5-6,8-9,11,14,16H,4,7,10,12-13H2,(H,21,22)/t21-;16-/m11/s1
InChIKeyAWCYPZCMSDPCNV-HMAMDFSFSA-N
XLogP8.21
TPSA122.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.01
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene with MolForge

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Related Compounds

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N-[(3S)-1-(2-methylpropylsulfonyl)piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine
CID 69809726
N-[(3S)-1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine
CID 69811602
N-[(3S,5S)-5-methyl-1-(2-methylpropylsulfonyl)piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine
CID 69811936
N-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine
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CID 50925575
N-[4-[(1R,5S)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenyl-butyl]benzenesulfonamide
CID 50943793
N-(5-(3-(Pyridin-3-yl)imidazo[1,2-a]pyridin-6-yl)pyridin-3-yl)-benzenesulfonamide
CID 52936962
N-[(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methyl]methanesulfonamide
CID 53341104
N-(3-(3-(9H-purin-6-yl)pyridin-2-ylamino)-2,4-difluorophenyl)benzenesulfonamide
CID 57343766
3-(1-Methylsulfonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58394745

Frequently Asked Questions

What is the IUPAC name of 10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The IUPAC name of 10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (CID 157249081) is 10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.
What is the SMILES notation for 10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The canonical SMILES for 10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is O=S(=O)(c1ccccc1)n1ccc2c3c(cnc21)ncn3[C@@H]1CCCN(Cc2ccccc2)C1.c1ccc(CN2CCC[C@@H](n3cnc4cnc5[nH]ccc5c43)C2)cc1.
What is the InChIKey of 10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The InChIKey is AWCYPZCMSDPCNV-HMAMDFSFSA-N. The full InChI is InChI=1S/C26H25N5O2S.C20H21N5/c32-34(33,22-11-5-2-6-12-22)31-15-13-23-25-24(16-27-26(23)31)28-19-30(25)21-10-7-14-29(18-21)17-20-8-3-1-4-9-20;1-2-5-15(6-3-1)12-24-10-4-7-16(13-24)25-14-23-18-11-22-20-17(19(18)25)8-9-21-20/h1-6,8-9,11-13,15-16,19,21H,7,10,14,17-18H2;1-3,5-6,8-9,11,14,16H,4,7,10,12-13H2,(H,21,22)/t21-;16-/m11/s1.
What are the key properties of 10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene has a molecular weight of 803.01 g/mol, XLogP of 8.21, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(benzenesulfonyl)-3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;3-[(3R)-1-benzylpiperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is sourced from PubChem (CID 157249081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).