N-[6-[2-[5-hydroxy-3a,6a-dimethyl-5-(1-phenylethenyl)-1,3,4,6-tetrahydrocyclopenta[c]pyrrol-2-yl]ethyl]-3-pyridinyl]methanesulfonamide

C25H33N3O3S — CID 123342648

IUPACN-[6-[2-[5-hydroxy-3a,6a-dimethyl-5-(1-phenylethenyl)-1,3,4,6-tetrahydrocyclopenta[c]pyrrol-2-yl]ethyl]-3-pyridinyl]methanesulfonamide
SMILESC=C(c1ccccc1)C1(O)CC2(C)CN(CCc3ccc(NS(C)(=O)=O)cn3)CC2(C)C1
InChIInChI=1S/C25H33N3O3S/c1-19(20-8-6-5-7-9-20)25(29)15-23(2)17-28(18-24(23,3)16-25)13-12-21-10-11-22(14-26-21)27-32(4,30)31/h5-11,14,27,29H,1,12-13,15-18H2,2-4H3
InChIKeyLOQAGCWDLWITRU-UHFFFAOYSA-N
MW455.62 g/mol
LogP3.56
Rot. Bonds7

About N-[6-[2-[5-hydroxy-3a,6a-dimethyl-5-(1-phenylethenyl)-1,3,4,6-tetrahydrocyclopenta[c]pyrrol-2-yl]ethyl]-3-pyridinyl]methanesulfonamide

N-[6-[2-[5-hydroxy-3a,6a-dimethyl-5-(1-phenylethenyl)-1,3,4,6-tetrahydrocyclopenta[c]pyrrol-2-yl]ethyl]-3-pyridinyl]methanesulfonamide (PubChem CID 123342648) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is N-[6-[2-[5-hydroxy-3a,6a-dimethyl-5-(1-phenylethenyl)-1,3,4,6-tetrahydrocyclopenta[c]pyrrol-2-yl]ethyl]-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-[2-[5-hydroxy-3a,6a-dimethyl-5-(1-phenylethenyl)-1,3,4,6-tetrahydrocyclopenta[c]pyrrol-2-yl]ethyl]-3-pyridinyl]methanesulfonamide
PubChem CID123342648
Molecular FormulaC25H33N3O3S
Molecular Weight455.62 g/mol
Exact Mass455.22
IUPAC NameN-[6-[2-[5-hydroxy-3a,6a-dimethyl-5-(1-phenylethenyl)-1,3,4,6-tetrahydrocyclopenta[c]pyrrol-2-yl]ethyl]-3-pyridinyl]methanesulfonamide
SMILESC=C(c1ccccc1)C1(O)CC2(C)CN(CCc3ccc(NS(C)(=O)=O)cn3)CC2(C)C1
InChIInChI=1S/C25H33N3O3S/c1-19(20-8-6-5-7-9-20)25(29)15-23(2)17-28(18-24(23,3)16-25)13-12-21-10-11-22(14-26-21)27-32(4,30)31/h5-11,14,27,29H,1,12-13,15-18H2,2-4H3
InChIKeyLOQAGCWDLWITRU-UHFFFAOYSA-N
XLogP3.56
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[6-[2-[5-hydroxy-3a,6a-dimethyl-5-(1-phenylethenyl)-1,3,4,6-tetrahydrocyclopenta[c]pyrrol-2-yl]ethyl]-3-pyridinyl]methanesulfonamide with MolForge

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Related Compounds

rac-N-(6-(2-((3aR,5r,6aS)-5-benzyl-5-hydroxyhexahydrocyclo-penta[c]pyrrol-2(1H)-yl)-1-hydroxyethyl)pyridin-3-yl)methanesulfonamide
CID 117979917
N-(6-(2-((3aR,5r,6aS)-5-benzyl-5-hydroxyhexahydrocyclo-penta[c]pyrrol-2(1H)-yl)acetyl)pyridin-3-yl)methanesulfonamide
CID 117979472
N-[6-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)acetyl]-3-pyridinyl]methanesulfonamide
CID 123714382
N-[6-[1-[(3aS,6aR)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]-3-pyridinyl]methanesulfonamide
CID 126687233
N-[6-[2-[(3aR,6aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethyl]-3-pyridinyl]methanesulfonamide
CID 126687465
N-[6-[1-[(3aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]-3-pyridinyl]methanesulfonamide;acetylene
CID 144818757
N-[6-[2-[[(3aR,6aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]thiiran-2-yl]-3-pyridinyl]methanesulfonamide
CID 167300909
N-[6-[1-[(3aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]-3-pyridinyl]methanesulfonamide
CID 144818758

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[5-hydroxy-3a,6a-dimethyl-5-(1-phenylethenyl)-1,3,4,6-tetrahydrocyclopenta[c]pyrrol-2-yl]ethyl]-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[6-[2-[5-hydroxy-3a,6a-dimethyl-5-(1-phenylethenyl)-1,3,4,6-tetrahydrocyclopenta[c]pyrrol-2-yl]ethyl]-3-pyridinyl]methanesulfonamide (CID 123342648) is N-[6-[2-[5-hydroxy-3a,6a-dimethyl-5-(1-phenylethenyl)-1,3,4,6-tetrahydrocyclopenta[c]pyrrol-2-yl]ethyl]-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[6-[2-[5-hydroxy-3a,6a-dimethyl-5-(1-phenylethenyl)-1,3,4,6-tetrahydrocyclopenta[c]pyrrol-2-yl]ethyl]-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[6-[2-[5-hydroxy-3a,6a-dimethyl-5-(1-phenylethenyl)-1,3,4,6-tetrahydrocyclopenta[c]pyrrol-2-yl]ethyl]-3-pyridinyl]methanesulfonamide is C=C(c1ccccc1)C1(O)CC2(C)CN(CCc3ccc(NS(C)(=O)=O)cn3)CC2(C)C1.
What is the InChIKey of N-[6-[2-[5-hydroxy-3a,6a-dimethyl-5-(1-phenylethenyl)-1,3,4,6-tetrahydrocyclopenta[c]pyrrol-2-yl]ethyl]-3-pyridinyl]methanesulfonamide?
The InChIKey is LOQAGCWDLWITRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S/c1-19(20-8-6-5-7-9-20)25(29)15-23(2)17-28(18-24(23,3)16-25)13-12-21-10-11-22(14-26-21)27-32(4,30)31/h5-11,14,27,29H,1,12-13,15-18H2,2-4H3.
What are the key properties of N-[6-[2-[5-hydroxy-3a,6a-dimethyl-5-(1-phenylethenyl)-1,3,4,6-tetrahydrocyclopenta[c]pyrrol-2-yl]ethyl]-3-pyridinyl]methanesulfonamide?
N-[6-[2-[5-hydroxy-3a,6a-dimethyl-5-(1-phenylethenyl)-1,3,4,6-tetrahydrocyclopenta[c]pyrrol-2-yl]ethyl]-3-pyridinyl]methanesulfonamide has a molecular weight of 455.62 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-[5-hydroxy-3a,6a-dimethyl-5-(1-phenylethenyl)-1,3,4,6-tetrahydrocyclopenta[c]pyrrol-2-yl]ethyl]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 123342648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).