1-[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]-N-(1H-imidazol-2-ylmethyl)-N-(pyridin-2-ylmethyl)methanamine;N-[[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine

C53H54N10O4S2 — CID 145471411

IUPAC1-[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]-N-(1H-imidazol-2-ylmethyl)-N-(pyridin-2-ylmethyl)methanamine;N-[[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
SMILESO=S(=O)(c1ccc(CN(Cc2ccccn2)Cc2ncc[nH]2)cc1)N1Cc2ccccc2C1.O=S(=O)(c1ccc(CN(Cc2ncc[nH]2)C2CCCc3cccnc32)cc1)N1Cc2ccccc2C1
InChIInChI=1S/C28H29N5O2S.C25H25N5O2S/c34-36(35,33-18-23-5-1-2-6-24(23)19-33)25-12-10-21(11-13-25)17-32(20-27-29-15-16-30-27)26-9-3-7-22-8-4-14-31-28(22)26;31-33(32,30-16-21-5-1-2-6-22(21)17-30)24-10-8-20(9-11-24)15-29(19-25-27-13-14-28-25)18-23-7-3-4-12-26-23/h1-2,4-6,8,10-16,26H,3,7,9,17-20H2,(H,29,30);1-14H,15-19H2,(H,27,28)
InChIKeyPDQPGYJYQSSZGG-UHFFFAOYSA-N
MW959.22 g/mol
LogP8.30
Rot. Bonds15

About 1-[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]-N-(1H-imidazol-2-ylmethyl)-N-(pyridin-2-ylmethyl)methanamine;N-[[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine

1-[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]-N-(1H-imidazol-2-ylmethyl)-N-(pyridin-2-ylmethyl)methanamine;N-[[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 145471411) has the molecular formula C53H54N10O4S2 and a molecular weight of 959.22 g/mol. Its IUPAC name is 1-[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]-N-(1H-imidazol-2-ylmethyl)-N-(pyridin-2-ylmethyl)methanamine;N-[[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

Compound Name1-[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]-N-(1H-imidazol-2-ylmethyl)-N-(pyridin-2-ylmethyl)methanamine;N-[[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
PubChem CID145471411
Molecular FormulaC53H54N10O4S2
Molecular Weight959.22 g/mol
Exact Mass958.38
IUPAC Name1-[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]-N-(1H-imidazol-2-ylmethyl)-N-(pyridin-2-ylmethyl)methanamine;N-[[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
SMILESO=S(=O)(c1ccc(CN(Cc2ccccn2)Cc2ncc[nH]2)cc1)N1Cc2ccccc2C1.O=S(=O)(c1ccc(CN(Cc2ncc[nH]2)C2CCCc3cccnc32)cc1)N1Cc2ccccc2C1
InChIInChI=1S/C28H29N5O2S.C25H25N5O2S/c34-36(35,33-18-23-5-1-2-6-24(23)19-33)25-12-10-21(11-13-25)17-32(20-27-29-15-16-30-27)26-9-3-7-22-8-4-14-31-28(22)26;31-33(32,30-16-21-5-1-2-6-22(21)17-30)24-10-8-20(9-11-24)15-29(19-25-27-13-14-28-25)18-23-7-3-4-12-26-23/h1-2,4-6,8,10-16,26H,3,7,9,17-20H2,(H,29,30);1-14H,15-19H2,(H,27,28)
InChIKeyPDQPGYJYQSSZGG-UHFFFAOYSA-N
XLogP8.30
TPSA164.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.22
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]-N-(1H-imidazol-2-ylmethyl)-N-(pyridin-2-ylmethyl)methanamine;N-[[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine with MolForge

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Related Compounds

7-[3-[2-[4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-3,5,6,7-tetrahydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 143199574
methane;1-(4-methylphenyl)sulfonyl-4-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-3,6-dihydro-2H-pyridine;1-naphthalen-1-ylsulfonyl-4-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-3,6-dihydro-2H-pyridine;2-[4-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyridine
CID 159533074
2-[4-[5-[3-(trifluoromethyl)-5-[4-[[4-[5-[3-(trifluoromethyl)-5-[[4-[4-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]sulfonylphenyl]methyl]phenyl]-1H-imidazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyridine
CID 149156637
1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine;1H-pyrrolo[2,3-b]pyridine
CID 162052804
N-(4-{[(1H-benzimidazol-2-ylmethyl)-(5,6,7,8-tetrahydro-quinolin-8-yl)-amino]-methyl}-benzyl)-benzenesulfonamide
CID 10119565
3-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N-phenylbenzenesulfonamide
CID 10165097
Pyridine-2-sulfonic acid 4-{[(1H-benzoimidazol-2-ylmethyl)-(5,6,7,8-tetrahydro-quinolin-8-yl)-amino]-methyl}-benzylamide
CID 10165721
N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-methylbenzenesulfonamide
CID 10166187
N-[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]pyridine-2-sulfonamide
CID 10186504
N-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]benzenesulfonamide
CID 10195761
N-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]pyridine-2-sulfonamide
CID 10217648
N-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]cyclohexyl]pyridine-2-sulfonamide
CID 10239370

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]-N-(1H-imidazol-2-ylmethyl)-N-(pyridin-2-ylmethyl)methanamine;N-[[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine?
The IUPAC name of 1-[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]-N-(1H-imidazol-2-ylmethyl)-N-(pyridin-2-ylmethyl)methanamine;N-[[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine (CID 145471411) is 1-[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]-N-(1H-imidazol-2-ylmethyl)-N-(pyridin-2-ylmethyl)methanamine;N-[[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine.
What is the SMILES notation for 1-[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]-N-(1H-imidazol-2-ylmethyl)-N-(pyridin-2-ylmethyl)methanamine;N-[[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine?
The canonical SMILES for 1-[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]-N-(1H-imidazol-2-ylmethyl)-N-(pyridin-2-ylmethyl)methanamine;N-[[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine is O=S(=O)(c1ccc(CN(Cc2ccccn2)Cc2ncc[nH]2)cc1)N1Cc2ccccc2C1.O=S(=O)(c1ccc(CN(Cc2ncc[nH]2)C2CCCc3cccnc32)cc1)N1Cc2ccccc2C1.
What is the InChIKey of 1-[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]-N-(1H-imidazol-2-ylmethyl)-N-(pyridin-2-ylmethyl)methanamine;N-[[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is PDQPGYJYQSSZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2S.C25H25N5O2S/c34-36(35,33-18-23-5-1-2-6-24(23)19-33)25-12-10-21(11-13-25)17-32(20-27-29-15-16-30-27)26-9-3-7-22-8-4-14-31-28(22)26;31-33(32,30-16-21-5-1-2-6-22(21)17-30)24-10-8-20(9-11-24)15-29(19-25-27-13-14-28-25)18-23-7-3-4-12-26-23/h1-2,4-6,8,10-16,26H,3,7,9,17-20H2,(H,29,30);1-14H,15-19H2,(H,27,28).
What are the key properties of 1-[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]-N-(1H-imidazol-2-ylmethyl)-N-(pyridin-2-ylmethyl)methanamine;N-[[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine?
1-[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]-N-(1H-imidazol-2-ylmethyl)-N-(pyridin-2-ylmethyl)methanamine;N-[[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 959.22 g/mol, XLogP of 8.30, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]-N-(1H-imidazol-2-ylmethyl)-N-(pyridin-2-ylmethyl)methanamine;N-[[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 145471411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).