2-[4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butyl]-7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline

C27H35N5O2S — CID 18176543

IUPAC2-[4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butyl]-7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCn1c(CCCCN2CCc3ccc(S(=O)(=O)N4CCCCC4)cc3C2)nnc1-c1ccccc1
InChIInChI=1S/C27H35N5O2S/c1-30-26(28-29-27(30)23-10-4-2-5-11-23)12-6-9-16-31-19-15-22-13-14-25(20-24(22)21-31)35(33,34)32-17-7-3-8-18-32/h2,4-5,10-11,13-14,20H,3,6-9,12,15-19,21H2,1H3
InChIKeyWIHMXKHZZGAKCE-UHFFFAOYSA-N
MW493.68 g/mol
LogP4.04
Rot. Bonds8

About 2-[4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butyl]-7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline

2-[4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butyl]-7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 18176543) has the molecular formula C27H35N5O2S and a molecular weight of 493.68 g/mol. Its IUPAC name is 2-[4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butyl]-7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butyl]-7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID18176543
Molecular FormulaC27H35N5O2S
Molecular Weight493.68 g/mol
Exact Mass493.25
IUPAC Name2-[4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butyl]-7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCn1c(CCCCN2CCc3ccc(S(=O)(=O)N4CCCCC4)cc3C2)nnc1-c1ccccc1
InChIInChI=1S/C27H35N5O2S/c1-30-26(28-29-27(30)23-10-4-2-5-11-23)12-6-9-16-31-19-15-22-13-14-25(20-24(22)21-31)35(33,34)32-17-7-3-8-18-32/h2,4-5,10-11,13-14,20H,3,6-9,12,15-19,21H2,1H3
InChIKeyWIHMXKHZZGAKCE-UHFFFAOYSA-N
XLogP4.04
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.68
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butyl]-7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butyl]-7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline (CID 18176543) is 2-[4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butyl]-7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butyl]-7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butyl]-7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline is Cn1c(CCCCN2CCc3ccc(S(=O)(=O)N4CCCCC4)cc3C2)nnc1-c1ccccc1.
What is the InChIKey of 2-[4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butyl]-7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is WIHMXKHZZGAKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O2S/c1-30-26(28-29-27(30)23-10-4-2-5-11-23)12-6-9-16-31-19-15-22-13-14-25(20-24(22)21-31)35(33,34)32-17-7-3-8-18-32/h2,4-5,10-11,13-14,20H,3,6-9,12,15-19,21H2,1H3.
What are the key properties of 2-[4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butyl]-7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline?
2-[4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butyl]-7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 493.68 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butyl]-7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 18176543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).