(8S)-5-[(3S)-5-[(3S)-3-(methoxymethyl)-4-methylpiperazin-1-yl]-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-N-methyl-N-[[(3R)-2-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

C53H74N10O — CID 146399006

IUPAC(8S)-5-[(3S)-5-[(3S)-3-(methoxymethyl)-4-methylpiperazin-1-yl]-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-N-methyl-N-[[(3R)-2-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESCOC[C@@H]1CN(c2cc(C3CC[C@H](N(C)C[C@H]4Cc5c(cccc5N5CCN(C)CC5)CN4C)c4ncccc43)cc3c2C[C@@H](CN(C)[C@H]2CCCc4cccnc42)NC3)CCN1C
InChIInChI=1S/C53H74N10O/c1-57-21-24-62(25-22-57)48-15-8-12-38-32-59(3)42(30-47(38)48)34-61(5)50-18-17-44(45-14-10-20-55-53(45)50)39-27-40-31-56-41(33-60(4)49-16-7-11-37-13-9-19-54-52(37)49)29-46(40)51(28-39)63-26-23-58(2)43(35-63)36-64-6/h8-10,12-15,19-20,27-28,41-44,49-50,56H,7,11,16-18,21-26,29-36H2,1-6H3/t41-,42+,43-,44?,49-,50-/m0/s1
InChIKeyWLXLKUMYSZJIBJ-YKPJUDNMSA-N
MW867.24 g/mol
LogP5.97
Rot. Bonds11

About (8S)-5-[(3S)-5-[(3S)-3-(methoxymethyl)-4-methylpiperazin-1-yl]-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-N-methyl-N-[[(3R)-2-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

(8S)-5-[(3S)-5-[(3S)-3-(methoxymethyl)-4-methylpiperazin-1-yl]-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-N-methyl-N-[[(3R)-2-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 146399006) has the molecular formula C53H74N10O and a molecular weight of 867.24 g/mol. Its IUPAC name is (8S)-5-[(3S)-5-[(3S)-3-(methoxymethyl)-4-methylpiperazin-1-yl]-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-N-methyl-N-[[(3R)-2-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

Compound Name(8S)-5-[(3S)-5-[(3S)-3-(methoxymethyl)-4-methylpiperazin-1-yl]-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-N-methyl-N-[[(3R)-2-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
PubChem CID146399006
Molecular FormulaC53H74N10O
Molecular Weight867.24 g/mol
Exact Mass866.60
IUPAC Name(8S)-5-[(3S)-5-[(3S)-3-(methoxymethyl)-4-methylpiperazin-1-yl]-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-N-methyl-N-[[(3R)-2-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESCOC[C@@H]1CN(c2cc(C3CC[C@H](N(C)C[C@H]4Cc5c(cccc5N5CCN(C)CC5)CN4C)c4ncccc43)cc3c2C[C@@H](CN(C)[C@H]2CCCc4cccnc42)NC3)CCN1C
InChIInChI=1S/C53H74N10O/c1-57-21-24-62(25-22-57)48-15-8-12-38-32-59(3)42(30-47(38)48)34-61(5)50-18-17-44(45-14-10-20-55-53(45)50)39-27-40-31-56-41(33-60(4)49-16-7-11-37-13-9-19-54-52(37)49)29-46(40)51(28-39)63-26-23-58(2)43(35-63)36-64-6/h8-10,12-15,19-20,27-28,41-44,49-50,56H,7,11,16-18,21-26,29-36H2,1-6H3/t41-,42+,43-,44?,49-,50-/m0/s1
InChIKeyWLXLKUMYSZJIBJ-YKPJUDNMSA-N
XLogP5.97
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.24
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (8S)-5-[(3S)-5-[(3S)-3-(methoxymethyl)-4-methylpiperazin-1-yl]-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-N-methyl-N-[[(3R)-2-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-5-[(3S)-5-[(3S)-3-(methoxymethyl)-4-methylpiperazin-1-yl]-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-N-methyl-N-[[(3R)-2-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The IUPAC name of (8S)-5-[(3S)-5-[(3S)-3-(methoxymethyl)-4-methylpiperazin-1-yl]-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-N-methyl-N-[[(3R)-2-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 146399006) is (8S)-5-[(3S)-5-[(3S)-3-(methoxymethyl)-4-methylpiperazin-1-yl]-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-N-methyl-N-[[(3R)-2-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.
What is the SMILES notation for (8S)-5-[(3S)-5-[(3S)-3-(methoxymethyl)-4-methylpiperazin-1-yl]-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-N-methyl-N-[[(3R)-2-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The canonical SMILES for (8S)-5-[(3S)-5-[(3S)-3-(methoxymethyl)-4-methylpiperazin-1-yl]-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-N-methyl-N-[[(3R)-2-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is COC[C@@H]1CN(c2cc(C3CC[C@H](N(C)C[C@H]4Cc5c(cccc5N5CCN(C)CC5)CN4C)c4ncccc43)cc3c2C[C@@H](CN(C)[C@H]2CCCc4cccnc42)NC3)CCN1C.
What is the InChIKey of (8S)-5-[(3S)-5-[(3S)-3-(methoxymethyl)-4-methylpiperazin-1-yl]-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-N-methyl-N-[[(3R)-2-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is WLXLKUMYSZJIBJ-YKPJUDNMSA-N. The full InChI is InChI=1S/C53H74N10O/c1-57-21-24-62(25-22-57)48-15-8-12-38-32-59(3)42(30-47(38)48)34-61(5)50-18-17-44(45-14-10-20-55-53(45)50)39-27-40-31-56-41(33-60(4)49-16-7-11-37-13-9-19-54-52(37)49)29-46(40)51(28-39)63-26-23-58(2)43(35-63)36-64-6/h8-10,12-15,19-20,27-28,41-44,49-50,56H,7,11,16-18,21-26,29-36H2,1-6H3/t41-,42+,43-,44?,49-,50-/m0/s1.
What are the key properties of (8S)-5-[(3S)-5-[(3S)-3-(methoxymethyl)-4-methylpiperazin-1-yl]-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-N-methyl-N-[[(3R)-2-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
(8S)-5-[(3S)-5-[(3S)-3-(methoxymethyl)-4-methylpiperazin-1-yl]-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-N-methyl-N-[[(3R)-2-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 867.24 g/mol, XLogP of 5.97, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-5-[(3S)-5-[(3S)-3-(methoxymethyl)-4-methylpiperazin-1-yl]-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-N-methyl-N-[[(3R)-2-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 146399006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).