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

C29H35N5O2S — CID 70964885

IUPACN-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
SMILESCS(=O)(=O)N1CCC(CCN(Cc2nccc3c2[nH]c2ccccc23)C2CCCc3cccnc32)CC1
InChIInChI=1S/C29H35N5O2S/c1-37(35,36)34-18-13-21(14-19-34)12-17-33(27-10-4-6-22-7-5-15-31-28(22)27)20-26-29-24(11-16-30-26)23-8-2-3-9-25(23)32-29/h2-3,5,7-9,11,15-16,21,27,32H,4,6,10,12-14,17-20H2,1H3
InChIKeyRGOVXICENBAFBZ-UHFFFAOYSA-N
MW517.70 g/mol
LogP5.05
Rot. Bonds7

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

N-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 70964885) has the molecular formula C29H35N5O2S and a molecular weight of 517.70 g/mol. Its IUPAC name is N-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

Compound NameN-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
PubChem CID70964885
Molecular FormulaC29H35N5O2S
Molecular Weight517.70 g/mol
Exact Mass517.25
IUPAC NameN-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
SMILESCS(=O)(=O)N1CCC(CCN(Cc2nccc3c2[nH]c2ccccc23)C2CCCc3cccnc32)CC1
InChIInChI=1S/C29H35N5O2S/c1-37(35,36)34-18-13-21(14-19-34)12-17-33(27-10-4-6-22-7-5-15-31-28(22)27)20-26-29-24(11-16-30-26)23-8-2-3-9-25(23)32-29/h2-3,5,7-9,11,15-16,21,27,32H,4,6,10,12-14,17-20H2,1H3
InChIKeyRGOVXICENBAFBZ-UHFFFAOYSA-N
XLogP5.05
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.70
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine?
The IUPAC name of N-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine (CID 70964885) is N-[2-(1-methylsulfonylpiperidin-4-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-(1-methylsulfonylpiperidin-4-yl)ethyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine?
The canonical SMILES for N-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine is CS(=O)(=O)N1CCC(CCN(Cc2nccc3c2[nH]c2ccccc23)C2CCCc3cccnc32)CC1.
What is the InChIKey of N-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is RGOVXICENBAFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O2S/c1-37(35,36)34-18-13-21(14-19-34)12-17-33(27-10-4-6-22-7-5-15-31-28(22)27)20-26-29-24(11-16-30-26)23-8-2-3-9-25(23)32-29/h2-3,5,7-9,11,15-16,21,27,32H,4,6,10,12-14,17-20H2,1H3.
What are the key properties of N-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine?
N-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 517.70 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-N-(9H-pyrido[3,4-b]indol-1-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 70964885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).