1-[3-(1,3-dihydroisoindol-2-ylsulfanyl)phenyl]-N-(1H-imidazol-2-ylmethyl)-N-(pyridin-2-ylmethyl)methanamine;N-[[3-(1,3-dihydroisoindol-2-ylsulfanyl)phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine

C53H54N10S2 — CID 145471338

IUPAC1-[3-(1,3-dihydroisoindol-2-ylsulfanyl)phenyl]-N-(1H-imidazol-2-ylmethyl)-N-(pyridin-2-ylmethyl)methanamine;N-[[3-(1,3-dihydroisoindol-2-ylsulfanyl)phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
SMILESc1cc(CN(Cc2ncc[nH]2)C2CCCc3cccnc32)cc(SN2Cc3ccccc3C2)c1.c1ccc(CN(Cc2cccc(SN3Cc4ccccc4C3)c2)Cc2ncc[nH]2)nc1
InChIInChI=1S/C28H29N5S.C25H25N5S/c1-2-8-24-19-33(18-23(24)7-1)34-25-11-3-6-21(16-25)17-32(20-27-29-14-15-30-27)26-12-4-9-22-10-5-13-31-28(22)26;1-2-8-22-17-30(16-21(22)7-1)31-24-10-5-6-20(14-24)15-29(19-25-27-12-13-28-25)18-23-9-3-4-11-26-23/h1-3,5-8,10-11,13-16,26H,4,9,12,17-20H2,(H,29,30);1-14H,15-19H2,(H,27,28)
InChIKeyUMCQIJPISPWNLX-UHFFFAOYSA-N
MW895.22 g/mol
LogP10.94
Rot. Bonds15

About 1-[3-(1,3-dihydroisoindol-2-ylsulfanyl)phenyl]-N-(1H-imidazol-2-ylmethyl)-N-(pyridin-2-ylmethyl)methanamine;N-[[3-(1,3-dihydroisoindol-2-ylsulfanyl)phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine

1-[3-(1,3-dihydroisoindol-2-ylsulfanyl)phenyl]-N-(1H-imidazol-2-ylmethyl)-N-(pyridin-2-ylmethyl)methanamine;N-[[3-(1,3-dihydroisoindol-2-ylsulfanyl)phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 145471338) has the molecular formula C53H54N10S2 and a molecular weight of 895.22 g/mol. Its IUPAC name is 1-[3-(1,3-dihydroisoindol-2-ylsulfanyl)phenyl]-N-(1H-imidazol-2-ylmethyl)-N-(pyridin-2-ylmethyl)methanamine;N-[[3-(1,3-dihydroisoindol-2-ylsulfanyl)phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

Compound Name1-[3-(1,3-dihydroisoindol-2-ylsulfanyl)phenyl]-N-(1H-imidazol-2-ylmethyl)-N-(pyridin-2-ylmethyl)methanamine;N-[[3-(1,3-dihydroisoindol-2-ylsulfanyl)phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
PubChem CID145471338
Molecular FormulaC53H54N10S2
Molecular Weight895.22 g/mol
Exact Mass894.40
IUPAC Name1-[3-(1,3-dihydroisoindol-2-ylsulfanyl)phenyl]-N-(1H-imidazol-2-ylmethyl)-N-(pyridin-2-ylmethyl)methanamine;N-[[3-(1,3-dihydroisoindol-2-ylsulfanyl)phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
SMILESc1cc(CN(Cc2ncc[nH]2)C2CCCc3cccnc32)cc(SN2Cc3ccccc3C2)c1.c1ccc(CN(Cc2cccc(SN3Cc4ccccc4C3)c2)Cc2ncc[nH]2)nc1
InChIInChI=1S/C28H29N5S.C25H25N5S/c1-2-8-24-19-33(18-23(24)7-1)34-25-11-3-6-21(16-25)17-32(20-27-29-14-15-30-27)26-12-4-9-22-10-5-13-31-28(22)26;1-2-8-22-17-30(16-21(22)7-1)31-24-10-5-6-20(14-24)15-29(19-25-27-12-13-28-25)18-23-9-3-4-11-26-23/h1-3,5-8,10-11,13-16,26H,4,9,12,17-20H2,(H,29,30);1-14H,15-19H2,(H,27,28)
InChIKeyUMCQIJPISPWNLX-UHFFFAOYSA-N
XLogP10.94
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.22
LogP ≤ 510.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-dihydroisoindol-2-ylsulfanyl)phenyl]-N-(1H-imidazol-2-ylmethyl)-N-(pyridin-2-ylmethyl)methanamine;N-[[3-(1,3-dihydroisoindol-2-ylsulfanyl)phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine?
The IUPAC name of 1-[3-(1,3-dihydroisoindol-2-ylsulfanyl)phenyl]-N-(1H-imidazol-2-ylmethyl)-N-(pyridin-2-ylmethyl)methanamine;N-[[3-(1,3-dihydroisoindol-2-ylsulfanyl)phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine (CID 145471338) is 1-[3-(1,3-dihydroisoindol-2-ylsulfanyl)phenyl]-N-(1H-imidazol-2-ylmethyl)-N-(pyridin-2-ylmethyl)methanamine;N-[[3-(1,3-dihydroisoindol-2-ylsulfanyl)phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine.
What is the SMILES notation for 1-[3-(1,3-dihydroisoindol-2-ylsulfanyl)phenyl]-N-(1H-imidazol-2-ylmethyl)-N-(pyridin-2-ylmethyl)methanamine;N-[[3-(1,3-dihydroisoindol-2-ylsulfanyl)phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine?
The canonical SMILES for 1-[3-(1,3-dihydroisoindol-2-ylsulfanyl)phenyl]-N-(1H-imidazol-2-ylmethyl)-N-(pyridin-2-ylmethyl)methanamine;N-[[3-(1,3-dihydroisoindol-2-ylsulfanyl)phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine is c1cc(CN(Cc2ncc[nH]2)C2CCCc3cccnc32)cc(SN2Cc3ccccc3C2)c1.c1ccc(CN(Cc2cccc(SN3Cc4ccccc4C3)c2)Cc2ncc[nH]2)nc1.
What is the InChIKey of 1-[3-(1,3-dihydroisoindol-2-ylsulfanyl)phenyl]-N-(1H-imidazol-2-ylmethyl)-N-(pyridin-2-ylmethyl)methanamine;N-[[3-(1,3-dihydroisoindol-2-ylsulfanyl)phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is UMCQIJPISPWNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5S.C25H25N5S/c1-2-8-24-19-33(18-23(24)7-1)34-25-11-3-6-21(16-25)17-32(20-27-29-14-15-30-27)26-12-4-9-22-10-5-13-31-28(22)26;1-2-8-22-17-30(16-21(22)7-1)31-24-10-5-6-20(14-24)15-29(19-25-27-12-13-28-25)18-23-9-3-4-11-26-23/h1-3,5-8,10-11,13-16,26H,4,9,12,17-20H2,(H,29,30);1-14H,15-19H2,(H,27,28).
What are the key properties of 1-[3-(1,3-dihydroisoindol-2-ylsulfanyl)phenyl]-N-(1H-imidazol-2-ylmethyl)-N-(pyridin-2-ylmethyl)methanamine;N-[[3-(1,3-dihydroisoindol-2-ylsulfanyl)phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine?
1-[3-(1,3-dihydroisoindol-2-ylsulfanyl)phenyl]-N-(1H-imidazol-2-ylmethyl)-N-(pyridin-2-ylmethyl)methanamine;N-[[3-(1,3-dihydroisoindol-2-ylsulfanyl)phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 895.22 g/mol, XLogP of 10.94, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-dihydroisoindol-2-ylsulfanyl)phenyl]-N-(1H-imidazol-2-ylmethyl)-N-(pyridin-2-ylmethyl)methanamine;N-[[3-(1,3-dihydroisoindol-2-ylsulfanyl)phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 145471338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).