(6S)-6-(3,4-dichlorophenyl)-3-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-5,6-dihydrobenzo[h]quinolin-2-amine

C33H34Cl2N4 — CID 163645670

IUPAC(6S)-6-(3,4-dichlorophenyl)-3-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-5,6-dihydrobenzo[h]quinolin-2-amine
SMILESCc1cc2c(nc1Nc1ccc(CCN3CCN(C)CC3)cc1)-c1ccccc1[C@H](c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C33H34Cl2N4/c1-22-19-25-20-29(24-9-12-30(34)31(35)21-24)27-5-3-4-6-28(27)32(25)37-33(22)36-26-10-7-23(8-11-26)13-14-39-17-15-38(2)16-18-39/h3-12,19,21,29H,13-18,20H2,1-2H3,(H,36,37)/t29-/m0/s1
InChIKeyIHZUNCVYLIBHIG-LJAQVGFWSA-N
MW557.57 g/mol
LogP7.59
Rot. Bonds6

About (6S)-6-(3,4-dichlorophenyl)-3-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-5,6-dihydrobenzo[h]quinolin-2-amine

(6S)-6-(3,4-dichlorophenyl)-3-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-5,6-dihydrobenzo[h]quinolin-2-amine (PubChem CID 163645670) has the molecular formula C33H34Cl2N4 and a molecular weight of 557.57 g/mol. Its IUPAC name is (6S)-6-(3,4-dichlorophenyl)-3-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-5,6-dihydrobenzo[h]quinolin-2-amine.

Molecular Properties

Compound Name(6S)-6-(3,4-dichlorophenyl)-3-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-5,6-dihydrobenzo[h]quinolin-2-amine
PubChem CID163645670
Molecular FormulaC33H34Cl2N4
Molecular Weight557.57 g/mol
Exact Mass556.22
IUPAC Name(6S)-6-(3,4-dichlorophenyl)-3-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-5,6-dihydrobenzo[h]quinolin-2-amine
SMILESCc1cc2c(nc1Nc1ccc(CCN3CCN(C)CC3)cc1)-c1ccccc1[C@H](c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C33H34Cl2N4/c1-22-19-25-20-29(24-9-12-30(34)31(35)21-24)27-5-3-4-6-28(27)32(25)37-33(22)36-26-10-7-23(8-11-26)13-14-39-17-15-38(2)16-18-39/h3-12,19,21,29H,13-18,20H2,1-2H3,(H,36,37)/t29-/m0/s1
InChIKeyIHZUNCVYLIBHIG-LJAQVGFWSA-N
XLogP7.59
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.57
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(3,4-dichlorophenyl)-3-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-5,6-dihydrobenzo[h]quinolin-2-amine?
The IUPAC name of (6S)-6-(3,4-dichlorophenyl)-3-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-5,6-dihydrobenzo[h]quinolin-2-amine (CID 163645670) is (6S)-6-(3,4-dichlorophenyl)-3-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-5,6-dihydrobenzo[h]quinolin-2-amine.
What is the SMILES notation for (6S)-6-(3,4-dichlorophenyl)-3-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-5,6-dihydrobenzo[h]quinolin-2-amine?
The canonical SMILES for (6S)-6-(3,4-dichlorophenyl)-3-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-5,6-dihydrobenzo[h]quinolin-2-amine is Cc1cc2c(nc1Nc1ccc(CCN3CCN(C)CC3)cc1)-c1ccccc1[C@H](c1ccc(Cl)c(Cl)c1)C2.
What is the InChIKey of (6S)-6-(3,4-dichlorophenyl)-3-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-5,6-dihydrobenzo[h]quinolin-2-amine?
The InChIKey is IHZUNCVYLIBHIG-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H34Cl2N4/c1-22-19-25-20-29(24-9-12-30(34)31(35)21-24)27-5-3-4-6-28(27)32(25)37-33(22)36-26-10-7-23(8-11-26)13-14-39-17-15-38(2)16-18-39/h3-12,19,21,29H,13-18,20H2,1-2H3,(H,36,37)/t29-/m0/s1.
What are the key properties of (6S)-6-(3,4-dichlorophenyl)-3-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-5,6-dihydrobenzo[h]quinolin-2-amine?
(6S)-6-(3,4-dichlorophenyl)-3-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-5,6-dihydrobenzo[h]quinolin-2-amine has a molecular weight of 557.57 g/mol, XLogP of 7.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(3,4-dichlorophenyl)-3-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-5,6-dihydrobenzo[h]quinolin-2-amine is sourced from PubChem (CID 163645670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).