ethane;formamide;2-[[4-(4-pyrrolidin-1-ylsulfanylphenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline

C31H43N3OS — CID 144711702

IUPACethane;formamide;2-[[4-(4-pyrrolidin-1-ylsulfanylphenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCC.CC.NC=O.c1ccc2c(c1)CCN(Cc1ccc(-c3ccc(SN4CCCC4)cc3)cc1)C2
InChIInChI=1S/C26H28N2S.2C2H6.CH3NO/c1-2-6-25-20-27(18-15-22(25)5-1)19-21-7-9-23(10-8-21)24-11-13-26(14-12-24)29-28-16-3-4-17-28;2*1-2;2-1-3/h1-2,5-14H,3-4,15-20H2;2*1-2H3;1H,(H2,2,3)
InChIKeyILXKOPMVCMAFTO-UHFFFAOYSA-N
MW505.77 g/mol
LogP7.17
Rot. Bonds5

About ethane;formamide;2-[[4-(4-pyrrolidin-1-ylsulfanylphenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline

ethane;formamide;2-[[4-(4-pyrrolidin-1-ylsulfanylphenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 144711702) has the molecular formula C31H43N3OS and a molecular weight of 505.77 g/mol. Its IUPAC name is ethane;formamide;2-[[4-(4-pyrrolidin-1-ylsulfanylphenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Nameethane;formamide;2-[[4-(4-pyrrolidin-1-ylsulfanylphenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID144711702
Molecular FormulaC31H43N3OS
Molecular Weight505.77 g/mol
Exact Mass505.31
IUPAC Nameethane;formamide;2-[[4-(4-pyrrolidin-1-ylsulfanylphenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCC.CC.NC=O.c1ccc2c(c1)CCN(Cc1ccc(-c3ccc(SN4CCCC4)cc3)cc1)C2
InChIInChI=1S/C26H28N2S.2C2H6.CH3NO/c1-2-6-25-20-27(18-15-22(25)5-1)19-21-7-9-23(10-8-21)24-11-13-26(14-12-24)29-28-16-3-4-17-28;2*1-2;2-1-3/h1-2,5-14H,3-4,15-20H2;2*1-2H3;1H,(H2,2,3)
InChIKeyILXKOPMVCMAFTO-UHFFFAOYSA-N
XLogP7.17
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.77
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;formamide;2-[[4-(4-pyrrolidin-1-ylsulfanylphenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of ethane;formamide;2-[[4-(4-pyrrolidin-1-ylsulfanylphenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline (CID 144711702) is ethane;formamide;2-[[4-(4-pyrrolidin-1-ylsulfanylphenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for ethane;formamide;2-[[4-(4-pyrrolidin-1-ylsulfanylphenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for ethane;formamide;2-[[4-(4-pyrrolidin-1-ylsulfanylphenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline is CC.CC.NC=O.c1ccc2c(c1)CCN(Cc1ccc(-c3ccc(SN4CCCC4)cc3)cc1)C2.
What is the InChIKey of ethane;formamide;2-[[4-(4-pyrrolidin-1-ylsulfanylphenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is ILXKOPMVCMAFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2S.2C2H6.CH3NO/c1-2-6-25-20-27(18-15-22(25)5-1)19-21-7-9-23(10-8-21)24-11-13-26(14-12-24)29-28-16-3-4-17-28;2*1-2;2-1-3/h1-2,5-14H,3-4,15-20H2;2*1-2H3;1H,(H2,2,3).
What are the key properties of ethane;formamide;2-[[4-(4-pyrrolidin-1-ylsulfanylphenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
ethane;formamide;2-[[4-(4-pyrrolidin-1-ylsulfanylphenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 505.77 g/mol, XLogP of 7.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;formamide;2-[[4-(4-pyrrolidin-1-ylsulfanylphenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 144711702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).