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

C25H33N3O3S — CID 144818757

IUPACN-[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
SMILESC#C.CC(CN1CC2CC(O)(Cc3ccccc3)C[C@@H]2C1)c1ccc(NS(C)(=O)=O)cn1
InChIInChI=1S/C23H31N3O3S.C2H2/c1-17(22-9-8-21(13-24-22)25-30(2,28)29)14-26-15-19-11-23(27,12-20(19)16-26)10-18-6-4-3-5-7-18;1-2/h3-9,13,17,19-20,25,27H,10-12,14-16H2,1-2H3;1-2H/t17?,19-,20?,23?;/m1./s1
InChIKeyRXVXSXRTMGOXGE-DPTQXANHSA-N
MW455.62 g/mol
LogP3.12
Rot. Bonds7

About 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

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 (PubChem CID 144818757) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID144818757
Molecular FormulaC25H33N3O3S
Molecular Weight455.62 g/mol
Exact Mass455.22
IUPAC NameN-[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
SMILESC#C.CC(CN1CC2CC(O)(Cc3ccccc3)C[C@@H]2C1)c1ccc(NS(C)(=O)=O)cn1
InChIInChI=1S/C23H31N3O3S.C2H2/c1-17(22-9-8-21(13-24-22)25-30(2,28)29)14-26-15-19-11-23(27,12-20(19)16-26)10-18-6-4-3-5-7-18;1-2/h3-9,13,17,19-20,25,27H,10-12,14-16H2,1-2H3;1-2H/t17?,19-,20?,23?;/m1./s1
InChIKeyRXVXSXRTMGOXGE-DPTQXANHSA-N
XLogP3.12
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 ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#C.CC(CN1CC2CC(O)(Cc3ccccc3)C[C@@H]2C1)c1ccc(NS(C)(=O)=O)cn1.
What is the InChIKey of 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?
The InChIKey is RXVXSXRTMGOXGE-DPTQXANHSA-N. The full InChI is InChI=1S/C23H31N3O3S.C2H2/c1-17(22-9-8-21(13-24-22)25-30(2,28)29)14-26-15-19-11-23(27,12-20(19)16-26)10-18-6-4-3-5-7-18;1-2/h3-9,13,17,19-20,25,27H,10-12,14-16H2,1-2H3;1-2H/t17?,19-,20?,23?;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 455.62 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144818757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).