N-[[4-(1,3-dihydroisoindol-2-ylsulfanyl)phenyl]methyl]-4-[2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]-5,6,7,8-tetrahydroquinolin-8-amine

C49H50N6O2S2 — CID 145471452

IUPACN-[[4-(1,3-dihydroisoindol-2-ylsulfanyl)phenyl]methyl]-4-[2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESO=S(=O)(c1ccc(CN2CCN(c3ccccc3)CC2)cc1)N1Cc2ccc(-c3ccnc4c3CCCC4NCc3ccc(SN4Cc5ccccc5C4)cc3)cc2C1
InChIInChI=1S/C49H50N6O2S2/c56-59(57,45-21-15-37(16-22-45)31-52-25-27-53(28-26-52)43-9-2-1-3-10-43)55-34-41-18-17-38(29-42(41)35-55)46-23-24-50-49-47(46)11-6-12-48(49)51-30-36-13-19-44(20-14-36)58-54-32-39-7-4-5-8-40(39)33-54/h1-5,7-10,13-24,29,48,51H,6,11-12,25-28,30-35H2
InChIKeyLPSJCBIJMDPWIB-UHFFFAOYSA-N
MW819.11 g/mol
LogP8.97
Rot. Bonds11

About N-[[4-(1,3-dihydroisoindol-2-ylsulfanyl)phenyl]methyl]-4-[2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]-5,6,7,8-tetrahydroquinolin-8-amine

N-[[4-(1,3-dihydroisoindol-2-ylsulfanyl)phenyl]methyl]-4-[2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 145471452) has the molecular formula C49H50N6O2S2 and a molecular weight of 819.11 g/mol. Its IUPAC name is N-[[4-(1,3-dihydroisoindol-2-ylsulfanyl)phenyl]methyl]-4-[2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

Compound NameN-[[4-(1,3-dihydroisoindol-2-ylsulfanyl)phenyl]methyl]-4-[2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]-5,6,7,8-tetrahydroquinolin-8-amine
PubChem CID145471452
Molecular FormulaC49H50N6O2S2
Molecular Weight819.11 g/mol
Exact Mass818.34
IUPAC NameN-[[4-(1,3-dihydroisoindol-2-ylsulfanyl)phenyl]methyl]-4-[2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESO=S(=O)(c1ccc(CN2CCN(c3ccccc3)CC2)cc1)N1Cc2ccc(-c3ccnc4c3CCCC4NCc3ccc(SN4Cc5ccccc5C4)cc3)cc2C1
InChIInChI=1S/C49H50N6O2S2/c56-59(57,45-21-15-37(16-22-45)31-52-25-27-53(28-26-52)43-9-2-1-3-10-43)55-34-41-18-17-38(29-42(41)35-55)46-23-24-50-49-47(46)11-6-12-48(49)51-30-36-13-19-44(20-14-36)58-54-32-39-7-4-5-8-40(39)33-54/h1-5,7-10,13-24,29,48,51H,6,11-12,25-28,30-35H2
InChIKeyLPSJCBIJMDPWIB-UHFFFAOYSA-N
XLogP8.97
TPSA72.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.11
LogP ≤ 58.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 N-[[4-(1,3-dihydroisoindol-2-ylsulfanyl)phenyl]methyl]-4-[2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]-5,6,7,8-tetrahydroquinolin-8-amine?
The IUPAC name of N-[[4-(1,3-dihydroisoindol-2-ylsulfanyl)phenyl]methyl]-4-[2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 145471452) is N-[[4-(1,3-dihydroisoindol-2-ylsulfanyl)phenyl]methyl]-4-[2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]-5,6,7,8-tetrahydroquinolin-8-amine.
What is the SMILES notation for N-[[4-(1,3-dihydroisoindol-2-ylsulfanyl)phenyl]methyl]-4-[2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]-5,6,7,8-tetrahydroquinolin-8-amine?
The canonical SMILES for N-[[4-(1,3-dihydroisoindol-2-ylsulfanyl)phenyl]methyl]-4-[2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]-5,6,7,8-tetrahydroquinolin-8-amine is O=S(=O)(c1ccc(CN2CCN(c3ccccc3)CC2)cc1)N1Cc2ccc(-c3ccnc4c3CCCC4NCc3ccc(SN4Cc5ccccc5C4)cc3)cc2C1.
What is the InChIKey of N-[[4-(1,3-dihydroisoindol-2-ylsulfanyl)phenyl]methyl]-4-[2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is LPSJCBIJMDPWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50N6O2S2/c56-59(57,45-21-15-37(16-22-45)31-52-25-27-53(28-26-52)43-9-2-1-3-10-43)55-34-41-18-17-38(29-42(41)35-55)46-23-24-50-49-47(46)11-6-12-48(49)51-30-36-13-19-44(20-14-36)58-54-32-39-7-4-5-8-40(39)33-54/h1-5,7-10,13-24,29,48,51H,6,11-12,25-28,30-35H2.
What are the key properties of N-[[4-(1,3-dihydroisoindol-2-ylsulfanyl)phenyl]methyl]-4-[2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]-5,6,7,8-tetrahydroquinolin-8-amine?
N-[[4-(1,3-dihydroisoindol-2-ylsulfanyl)phenyl]methyl]-4-[2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 819.11 g/mol, XLogP of 8.97, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-dihydroisoindol-2-ylsulfanyl)phenyl]methyl]-4-[2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 145471452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).