1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-N-[[6-[2-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]sulfanyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-pyridinyl]methyl]methanamine

C45H52N6O3S2 — CID 145471485

IUPAC1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-N-[[6-[2-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]sulfanyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-pyridinyl]methyl]methanamine
SMILESCOCCN1CCN(Cc2ccc(SN3CCc4ccc(-c5ccc(CNCc6ccc(S(=O)(=O)N7CCc8ccccc8C7)cc6)cn5)cc4C3)cc2)CC1
InChIInChI=1S/C45H52N6O3S2/c1-54-27-26-48-22-24-49(25-23-48)32-36-6-13-43(14-7-36)55-50-20-18-39-11-12-40(28-42(39)33-50)45-17-10-37(31-47-45)30-46-29-35-8-15-44(16-9-35)56(52,53)51-21-19-38-4-2-3-5-41(38)34-51/h2-17,28,31,46H,18-27,29-30,32-34H2,1H3
InChIKeyQUCVBCJLUXSOOM-UHFFFAOYSA-N
MW789.08 g/mol
LogP6.61
Rot. Bonds14

About 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-N-[[6-[2-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]sulfanyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-pyridinyl]methyl]methanamine

1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-N-[[6-[2-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]sulfanyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-pyridinyl]methyl]methanamine (PubChem CID 145471485) has the molecular formula C45H52N6O3S2 and a molecular weight of 789.08 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-N-[[6-[2-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]sulfanyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-pyridinyl]methyl]methanamine.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-N-[[6-[2-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]sulfanyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-pyridinyl]methyl]methanamine
PubChem CID145471485
Molecular FormulaC45H52N6O3S2
Molecular Weight789.08 g/mol
Exact Mass788.35
IUPAC Name1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-N-[[6-[2-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]sulfanyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-pyridinyl]methyl]methanamine
SMILESCOCCN1CCN(Cc2ccc(SN3CCc4ccc(-c5ccc(CNCc6ccc(S(=O)(=O)N7CCc8ccccc8C7)cc6)cn5)cc4C3)cc2)CC1
InChIInChI=1S/C45H52N6O3S2/c1-54-27-26-48-22-24-49(25-23-48)32-36-6-13-43(14-7-36)55-50-20-18-39-11-12-40(28-42(39)33-50)45-17-10-37(31-47-45)30-46-29-35-8-15-44(16-9-35)56(52,53)51-21-19-38-4-2-3-5-41(38)34-51/h2-17,28,31,46H,18-27,29-30,32-34H2,1H3
InChIKeyQUCVBCJLUXSOOM-UHFFFAOYSA-N
XLogP6.61
TPSA81.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.08
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-N-[[6-[2-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]sulfanyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-pyridinyl]methyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline
CID 59826086
N-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]piperazin-1-yl]sulfanyl-N-methylmethanamine
CID 145471447
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
tert-butyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]piperazine-1-carboxylate
CID 59826012
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(1-methoxypropan-2-yl)benzamide
CID 42904855
N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43918029
N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]-1-pyridin-4-ylmethanamine
CID 59826437
1-[4-(6,8-dihydro-5H-1,7-naphthyridin-7-ylsulfonyl)phenyl]-N-(pyridin-2-ylmethyl)methanamine
CID 59826214
methyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]benzoate
CID 71905371
4-[[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]methyl]thiomorpholine
CID 59826304
4-[[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]methyl]morpholine
CID 71063992
N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanyl-2-methoxy-N-methylethanamine;ethane;formamide
CID 144711499

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-N-[[6-[2-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]sulfanyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-pyridinyl]methyl]methanamine?
The IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-N-[[6-[2-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]sulfanyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-pyridinyl]methyl]methanamine (CID 145471485) is 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-N-[[6-[2-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]sulfanyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-pyridinyl]methyl]methanamine.
What is the SMILES notation for 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-N-[[6-[2-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]sulfanyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-pyridinyl]methyl]methanamine?
The canonical SMILES for 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-N-[[6-[2-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]sulfanyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-pyridinyl]methyl]methanamine is COCCN1CCN(Cc2ccc(SN3CCc4ccc(-c5ccc(CNCc6ccc(S(=O)(=O)N7CCc8ccccc8C7)cc6)cn5)cc4C3)cc2)CC1.
What is the InChIKey of 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-N-[[6-[2-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]sulfanyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-pyridinyl]methyl]methanamine?
The InChIKey is QUCVBCJLUXSOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52N6O3S2/c1-54-27-26-48-22-24-49(25-23-48)32-36-6-13-43(14-7-36)55-50-20-18-39-11-12-40(28-42(39)33-50)45-17-10-37(31-47-45)30-46-29-35-8-15-44(16-9-35)56(52,53)51-21-19-38-4-2-3-5-41(38)34-51/h2-17,28,31,46H,18-27,29-30,32-34H2,1H3.
What are the key properties of 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-N-[[6-[2-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]sulfanyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-pyridinyl]methyl]methanamine?
1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-N-[[6-[2-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]sulfanyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-pyridinyl]methyl]methanamine has a molecular weight of 789.08 g/mol, XLogP of 6.61, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-N-[[6-[2-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]sulfanyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-pyridinyl]methyl]methanamine is sourced from PubChem (CID 145471485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).