(3aS,6aS)-3a-methyl-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-phenyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole

C24H35N5OS — CID 126570455

IUPAC(3aS,6aS)-3a-methyl-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-phenyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESCn1c(SCCCN2C[C@H]3N(c4ccccc4)CC[C@@]3(C)C2)nnc1C1CCOCC1
InChIInChI=1S/C24H35N5OS/c1-24-11-13-29(20-7-4-3-5-8-20)21(24)17-28(18-24)12-6-16-31-23-26-25-22(27(23)2)19-9-14-30-15-10-19/h3-5,7-8,19,21H,6,9-18H2,1-2H3/t21-,24+/m1/s1
InChIKeyPWCZOAKLJUPDKK-QPPBQGQZSA-N
MW441.65 g/mol
LogP3.79
Rot. Bonds7

About (3aS,6aS)-3a-methyl-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-phenyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole

(3aS,6aS)-3a-methyl-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-phenyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole (PubChem CID 126570455) has the molecular formula C24H35N5OS and a molecular weight of 441.65 g/mol. Its IUPAC name is (3aS,6aS)-3a-methyl-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-phenyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-3a-methyl-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-phenyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole
PubChem CID126570455
Molecular FormulaC24H35N5OS
Molecular Weight441.65 g/mol
Exact Mass441.26
IUPAC Name(3aS,6aS)-3a-methyl-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-phenyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESCn1c(SCCCN2C[C@H]3N(c4ccccc4)CC[C@@]3(C)C2)nnc1C1CCOCC1
InChIInChI=1S/C24H35N5OS/c1-24-11-13-29(20-7-4-3-5-8-20)21(24)17-28(18-24)12-6-16-31-23-26-25-22(27(23)2)19-9-14-30-15-10-19/h3-5,7-8,19,21H,6,9-18H2,1-2H3/t21-,24+/m1/s1
InChIKeyPWCZOAKLJUPDKK-QPPBQGQZSA-N
XLogP3.79
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.65
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aS,6aS)-3a-methyl-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-phenyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3a-methyl-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-phenyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aS,6aS)-3a-methyl-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-phenyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole (CID 126570455) is (3aS,6aS)-3a-methyl-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-phenyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aS,6aS)-3a-methyl-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-phenyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aS,6aS)-3a-methyl-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-phenyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole is Cn1c(SCCCN2C[C@H]3N(c4ccccc4)CC[C@@]3(C)C2)nnc1C1CCOCC1.
What is the InChIKey of (3aS,6aS)-3a-methyl-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-phenyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole?
The InChIKey is PWCZOAKLJUPDKK-QPPBQGQZSA-N. The full InChI is InChI=1S/C24H35N5OS/c1-24-11-13-29(20-7-4-3-5-8-20)21(24)17-28(18-24)12-6-16-31-23-26-25-22(27(23)2)19-9-14-30-15-10-19/h3-5,7-8,19,21H,6,9-18H2,1-2H3/t21-,24+/m1/s1.
What are the key properties of (3aS,6aS)-3a-methyl-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-phenyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole?
(3aS,6aS)-3a-methyl-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-phenyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole has a molecular weight of 441.65 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3a-methyl-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-phenyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 126570455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).