N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanyl-2-methoxy-N-methylethanamine;ethane;formamide

C29H39N3O2S — CID 144711499

IUPACN-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanyl-2-methoxy-N-methylethanamine;ethane;formamide
SMILESCC.COCCN(C)Sc1ccc(-c2ccc(CN3CCc4ccccc4C3)cc2)cc1.NC=O
InChIInChI=1S/C26H30N2OS.C2H6.CH3NO/c1-27(17-18-29-2)30-26-13-11-24(12-14-26)23-9-7-21(8-10-23)19-28-16-15-22-5-3-4-6-25(22)20-28;1-2;2-1-3/h3-14H,15-20H2,1-2H3;1-2H3;1H,(H2,2,3)
InChIKeyUUVRCIQXYIJTMQ-UHFFFAOYSA-N
MW493.72 g/mol
LogP5.62
Rot. Bonds8

About N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanyl-2-methoxy-N-methylethanamine;ethane;formamide

N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanyl-2-methoxy-N-methylethanamine;ethane;formamide (PubChem CID 144711499) has the molecular formula C29H39N3O2S and a molecular weight of 493.72 g/mol. Its IUPAC name is N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanyl-2-methoxy-N-methylethanamine;ethane;formamide.

Molecular Properties

Compound NameN-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanyl-2-methoxy-N-methylethanamine;ethane;formamide
PubChem CID144711499
Molecular FormulaC29H39N3O2S
Molecular Weight493.72 g/mol
Exact Mass493.28
IUPAC NameN-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanyl-2-methoxy-N-methylethanamine;ethane;formamide
SMILESCC.COCCN(C)Sc1ccc(-c2ccc(CN3CCc4ccccc4C3)cc2)cc1.NC=O
InChIInChI=1S/C26H30N2OS.C2H6.CH3NO/c1-27(17-18-29-2)30-26-13-11-24(12-14-26)23-9-7-21(8-10-23)19-28-16-15-22-5-3-4-6-25(22)20-28;1-2;2-1-3/h3-14H,15-20H2,1-2H3;1-2H3;1H,(H2,2,3)
InChIKeyUUVRCIQXYIJTMQ-UHFFFAOYSA-N
XLogP5.62
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.72
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanyl-2-methoxy-N-methylethanamine;ethane;formamide?
The IUPAC name of N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanyl-2-methoxy-N-methylethanamine;ethane;formamide (CID 144711499) is N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanyl-2-methoxy-N-methylethanamine;ethane;formamide.
What is the SMILES notation for N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanyl-2-methoxy-N-methylethanamine;ethane;formamide?
The canonical SMILES for N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanyl-2-methoxy-N-methylethanamine;ethane;formamide is CC.COCCN(C)Sc1ccc(-c2ccc(CN3CCc4ccccc4C3)cc2)cc1.NC=O.
What is the InChIKey of N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanyl-2-methoxy-N-methylethanamine;ethane;formamide?
The InChIKey is UUVRCIQXYIJTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2OS.C2H6.CH3NO/c1-27(17-18-29-2)30-26-13-11-24(12-14-26)23-9-7-21(8-10-23)19-28-16-15-22-5-3-4-6-25(22)20-28;1-2;2-1-3/h3-14H,15-20H2,1-2H3;1-2H3;1H,(H2,2,3).
What are the key properties of N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanyl-2-methoxy-N-methylethanamine;ethane;formamide?
N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanyl-2-methoxy-N-methylethanamine;ethane;formamide has a molecular weight of 493.72 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanyl-2-methoxy-N-methylethanamine;ethane;formamide is sourced from PubChem (CID 144711499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).