N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine

C28H34N6O2S — CID 70924194

IUPACN-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
SMILESCS(=O)(=O)N1CCN(CCN(Cc2nccc3c2[nH]c2ccccc23)C2CCCc3cccnc32)CC1
InChIInChI=1S/C28H34N6O2S/c1-37(35,36)34-18-15-32(16-19-34)14-17-33(26-10-4-6-21-7-5-12-30-27(21)26)20-25-28-23(11-13-29-25)22-8-2-3-9-24(22)31-28/h2-3,5,7-9,11-13,26,31H,4,6,10,14-20H2,1H3
InChIKeyOHDHJKCXLPOPDH-UHFFFAOYSA-N
MW518.69 g/mol
LogP3.57
Rot. Bonds7

About N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine

N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 70924194) has the molecular formula C28H34N6O2S and a molecular weight of 518.69 g/mol. Its IUPAC name is N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

Compound NameN-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
PubChem CID70924194
Molecular FormulaC28H34N6O2S
Molecular Weight518.69 g/mol
Exact Mass518.25
IUPAC NameN-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
SMILESCS(=O)(=O)N1CCN(CCN(Cc2nccc3c2[nH]c2ccccc23)C2CCCc3cccnc32)CC1
InChIInChI=1S/C28H34N6O2S/c1-37(35,36)34-18-15-32(16-19-34)14-17-33(26-10-4-6-21-7-5-12-30-27(21)26)20-25-28-23(11-13-29-25)22-8-2-3-9-24(22)31-28/h2-3,5,7-9,11-13,26,31H,4,6,10,14-20H2,1H3
InChIKeyOHDHJKCXLPOPDH-UHFFFAOYSA-N
XLogP3.57
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.69
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine?
The IUPAC name of N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine (CID 70924194) is N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine.
What is the SMILES notation for N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine?
The canonical SMILES for N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine is CS(=O)(=O)N1CCN(CCN(Cc2nccc3c2[nH]c2ccccc23)C2CCCc3cccnc32)CC1.
What is the InChIKey of N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is OHDHJKCXLPOPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O2S/c1-37(35,36)34-18-15-32(16-19-34)14-17-33(26-10-4-6-21-7-5-12-30-27(21)26)20-25-28-23(11-13-29-25)22-8-2-3-9-24(22)31-28/h2-3,5,7-9,11-13,26,31H,4,6,10,14-20H2,1H3.
What are the key properties of N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine?
N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 518.69 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 70924194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).