7-fluoro-2-methyl-N-[(2-naphthalen-1-ylsulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl)methyl]quinolin-4-amine

C29H31FN4O2S — CID 10229702

IUPAC7-fluoro-2-methyl-N-[(2-naphthalen-1-ylsulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl)methyl]quinolin-4-amine
SMILESCc1cc(NCC2CCC3CN(S(=O)(=O)c4cccc5ccccc45)CCN3C2)c2ccc(F)cc2n1
InChIInChI=1S/C29H31FN4O2S/c1-20-15-27(26-12-10-23(30)16-28(26)32-20)31-17-21-9-11-24-19-34(14-13-33(24)18-21)37(35,36)29-8-4-6-22-5-2-3-7-25(22)29/h2-8,10,12,15-16,21,24H,9,11,13-14,17-19H2,1H3,(H,31,32)
InChIKeyOUXXUBRYPZQHHH-UHFFFAOYSA-N
MW518.66 g/mol
LogP5.03
Rot. Bonds5

About 7-fluoro-2-methyl-N-[(2-naphthalen-1-ylsulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl)methyl]quinolin-4-amine

7-fluoro-2-methyl-N-[(2-naphthalen-1-ylsulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl)methyl]quinolin-4-amine (PubChem CID 10229702) has the molecular formula C29H31FN4O2S and a molecular weight of 518.66 g/mol. Its IUPAC name is 7-fluoro-2-methyl-N-[(2-naphthalen-1-ylsulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl)methyl]quinolin-4-amine.

Molecular Properties

Compound Name7-fluoro-2-methyl-N-[(2-naphthalen-1-ylsulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl)methyl]quinolin-4-amine
PubChem CID10229702
Molecular FormulaC29H31FN4O2S
Molecular Weight518.66 g/mol
Exact Mass518.22
IUPAC Name7-fluoro-2-methyl-N-[(2-naphthalen-1-ylsulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl)methyl]quinolin-4-amine
SMILESCc1cc(NCC2CCC3CN(S(=O)(=O)c4cccc5ccccc45)CCN3C2)c2ccc(F)cc2n1
InChIInChI=1S/C29H31FN4O2S/c1-20-15-27(26-12-10-23(30)16-28(26)32-20)31-17-21-9-11-24-19-34(14-13-33(24)18-21)37(35,36)29-8-4-6-22-5-2-3-7-25(22)29/h2-8,10,12,15-16,21,24H,9,11,13-14,17-19H2,1H3,(H,31,32)
InChIKeyOUXXUBRYPZQHHH-UHFFFAOYSA-N
XLogP5.03
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-fluoro-2-methyl-N-[(2-naphthalen-1-ylsulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl)methyl]quinolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-methyl-N-[(2-naphthalen-1-ylsulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl)methyl]quinolin-4-amine?
The IUPAC name of 7-fluoro-2-methyl-N-[(2-naphthalen-1-ylsulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl)methyl]quinolin-4-amine (CID 10229702) is 7-fluoro-2-methyl-N-[(2-naphthalen-1-ylsulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl)methyl]quinolin-4-amine.
What is the SMILES notation for 7-fluoro-2-methyl-N-[(2-naphthalen-1-ylsulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl)methyl]quinolin-4-amine?
The canonical SMILES for 7-fluoro-2-methyl-N-[(2-naphthalen-1-ylsulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl)methyl]quinolin-4-amine is Cc1cc(NCC2CCC3CN(S(=O)(=O)c4cccc5ccccc45)CCN3C2)c2ccc(F)cc2n1.
What is the InChIKey of 7-fluoro-2-methyl-N-[(2-naphthalen-1-ylsulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl)methyl]quinolin-4-amine?
The InChIKey is OUXXUBRYPZQHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O2S/c1-20-15-27(26-12-10-23(30)16-28(26)32-20)31-17-21-9-11-24-19-34(14-13-33(24)18-21)37(35,36)29-8-4-6-22-5-2-3-7-25(22)29/h2-8,10,12,15-16,21,24H,9,11,13-14,17-19H2,1H3,(H,31,32).
What are the key properties of 7-fluoro-2-methyl-N-[(2-naphthalen-1-ylsulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl)methyl]quinolin-4-amine?
7-fluoro-2-methyl-N-[(2-naphthalen-1-ylsulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl)methyl]quinolin-4-amine has a molecular weight of 518.66 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-methyl-N-[(2-naphthalen-1-ylsulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl)methyl]quinolin-4-amine is sourced from PubChem (CID 10229702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).