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

C29H36N6O2S — CID 70924199

IUPACN-[3-(4-methylsulfonylpiperazin-1-yl)propyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
SMILESCS(=O)(=O)N1CCN(CCCN(Cc2nccc3c2[nH]c2ccccc23)C2CCCc3cccnc32)CC1
InChIInChI=1S/C29H36N6O2S/c1-38(36,37)35-19-17-33(18-20-35)15-6-16-34(27-11-4-7-22-8-5-13-31-28(22)27)21-26-29-24(12-14-30-26)23-9-2-3-10-25(23)32-29/h2-3,5,8-10,12-14,27,32H,4,6-7,11,15-21H2,1H3
InChIKeyDVUWWGVBCGZNQI-UHFFFAOYSA-N
MW532.71 g/mol
LogP3.96
Rot. Bonds8

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

N-[3-(4-methylsulfonylpiperazin-1-yl)propyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 70924199) has the molecular formula C29H36N6O2S and a molecular weight of 532.71 g/mol. Its IUPAC name is N-[3-(4-methylsulfonylpiperazin-1-yl)propyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

Compound NameN-[3-(4-methylsulfonylpiperazin-1-yl)propyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
PubChem CID70924199
Molecular FormulaC29H36N6O2S
Molecular Weight532.71 g/mol
Exact Mass532.26
IUPAC NameN-[3-(4-methylsulfonylpiperazin-1-yl)propyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
SMILESCS(=O)(=O)N1CCN(CCCN(Cc2nccc3c2[nH]c2ccccc23)C2CCCc3cccnc32)CC1
InChIInChI=1S/C29H36N6O2S/c1-38(36,37)35-19-17-33(18-20-35)15-6-16-34(27-11-4-7-22-8-5-13-31-28(22)27)21-26-29-24(12-14-30-26)23-9-2-3-10-25(23)32-29/h2-3,5,8-10,12-14,27,32H,4,6-7,11,15-21H2,1H3
InChIKeyDVUWWGVBCGZNQI-UHFFFAOYSA-N
XLogP3.96
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.71
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylsulfonylpiperazin-1-yl)propyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine?
The IUPAC name of N-[3-(4-methylsulfonylpiperazin-1-yl)propyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine (CID 70924199) is N-[3-(4-methylsulfonylpiperazin-1-yl)propyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine.
What is the SMILES notation for N-[3-(4-methylsulfonylpiperazin-1-yl)propyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine?
The canonical SMILES for N-[3-(4-methylsulfonylpiperazin-1-yl)propyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine is CS(=O)(=O)N1CCN(CCCN(Cc2nccc3c2[nH]c2ccccc23)C2CCCc3cccnc32)CC1.
What is the InChIKey of N-[3-(4-methylsulfonylpiperazin-1-yl)propyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is DVUWWGVBCGZNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O2S/c1-38(36,37)35-19-17-33(18-20-35)15-6-16-34(27-11-4-7-22-8-5-13-31-28(22)27)21-26-29-24(12-14-30-26)23-9-2-3-10-25(23)32-29/h2-3,5,8-10,12-14,27,32H,4,6-7,11,15-21H2,1H3.
What are the key properties of N-[3-(4-methylsulfonylpiperazin-1-yl)propyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine?
N-[3-(4-methylsulfonylpiperazin-1-yl)propyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 532.71 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylsulfonylpiperazin-1-yl)propyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 70924199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).