N-[[4-(aminomethyl)phenyl]methyl]-6,7-diethyl-2-[5-(4-methylphenyl)sulfonyl-5H-cyclopenta[c]pyridin-7-yl]quinoline-4-carboxamide

C37H36N4O3S — CID 59950797

IUPACN-[[4-(aminomethyl)phenyl]methyl]-6,7-diethyl-2-[5-(4-methylphenyl)sulfonyl-5H-cyclopenta[c]pyridin-7-yl]quinoline-4-carboxamide
SMILESCCc1cc2nc(C3=CC(S(=O)(=O)c4ccc(C)cc4)c4ccncc43)cc(C(=O)NCc3ccc(CN)cc3)c2cc1CC
InChIInChI=1S/C37H36N4O3S/c1-4-26-16-30-32(37(42)40-21-25-10-8-24(20-38)9-11-25)18-35(41-34(30)17-27(26)5-2)31-19-36(29-14-15-39-22-33(29)31)45(43,44)28-12-6-23(3)7-13-28/h6-19,22,36H,4-5,20-21,38H2,1-3H3,(H,40,42)
InChIKeyFXYMOKNBJOCIJS-UHFFFAOYSA-N
MW616.79 g/mol
LogP6.41
Rot. Bonds9

About N-[[4-(aminomethyl)phenyl]methyl]-6,7-diethyl-2-[5-(4-methylphenyl)sulfonyl-5H-cyclopenta[c]pyridin-7-yl]quinoline-4-carboxamide

N-[[4-(aminomethyl)phenyl]methyl]-6,7-diethyl-2-[5-(4-methylphenyl)sulfonyl-5H-cyclopenta[c]pyridin-7-yl]quinoline-4-carboxamide (PubChem CID 59950797) has the molecular formula C37H36N4O3S and a molecular weight of 616.79 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-6,7-diethyl-2-[5-(4-methylphenyl)sulfonyl-5H-cyclopenta[c]pyridin-7-yl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-6,7-diethyl-2-[5-(4-methylphenyl)sulfonyl-5H-cyclopenta[c]pyridin-7-yl]quinoline-4-carboxamide
PubChem CID59950797
Molecular FormulaC37H36N4O3S
Molecular Weight616.79 g/mol
Exact Mass616.25
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-6,7-diethyl-2-[5-(4-methylphenyl)sulfonyl-5H-cyclopenta[c]pyridin-7-yl]quinoline-4-carboxamide
SMILESCCc1cc2nc(C3=CC(S(=O)(=O)c4ccc(C)cc4)c4ccncc43)cc(C(=O)NCc3ccc(CN)cc3)c2cc1CC
InChIInChI=1S/C37H36N4O3S/c1-4-26-16-30-32(37(42)40-21-25-10-8-24(20-38)9-11-25)18-35(41-34(30)17-27(26)5-2)31-19-36(29-14-15-39-22-33(29)31)45(43,44)28-12-6-23(3)7-13-28/h6-19,22,36H,4-5,20-21,38H2,1-3H3,(H,40,42)
InChIKeyFXYMOKNBJOCIJS-UHFFFAOYSA-N
XLogP6.41
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.79
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(E)-3-(3-(6-(2-cyanopropan-2-yl)quinolin-8-yl)phenyl)-N-isopropyl-2-(4-(methylsulfonyl)phenyl)acrylamide
CID 10119563
(Z)-3-(3-(6-(2-cyanopropan-2-yl)quinolin-8-yl)phenyl)-N-isopropyl-2-(4-(methylsulfonyl)phenyl)acrylamide
CID 10119564
N-(4-(methylsulfonyl)phenyl)-N-(1-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)ethyl)nicotinamide
CID 10153372
2-(4-(Methylsulfonyl)phenyl)-3-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)-1-(pyridin-3-yl)propan-1-one
CID 10167862
4-fluoro-N-(4-(methylsulfonyl)phenyl)-N-(1-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)ethyl)benzamide
CID 10197046
(E)-N-isopropyl-2-(4-(methylsulfonyl)phenyl)-3-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)acrylamide
CID 10210579
3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)-N-(pyridin-4-yl)benzamide
CID 21865580
N-(4-(methylsulfonyl)phenyl)-3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)benzamide
CID 21865627
Quinolinium, 1-methyl-6-((p-(p-((1-methylquinolinium-6-yl)carbamoyl)benzamido)phenyl)carbamoyl)-, di-p-toluenesulfonate
CID 208957
(E)-N-isopropyl-3-(3-(6-isopropylquinolin-8-yl)phenyl)-2-(4-(methylsulfonyl)phenyl)acrylamide
CID 22083784
[4-[4-[(4-Propan-2-ylsulfanylphenyl)methyl]piperidin-1-yl]piperidin-1-yl]-quinolin-5-ylmethanone
CID 44267696
cFMS Receptor Inhibitor III
CID 25021199

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-6,7-diethyl-2-[5-(4-methylphenyl)sulfonyl-5H-cyclopenta[c]pyridin-7-yl]quinoline-4-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-6,7-diethyl-2-[5-(4-methylphenyl)sulfonyl-5H-cyclopenta[c]pyridin-7-yl]quinoline-4-carboxamide (CID 59950797) is N-[[4-(aminomethyl)phenyl]methyl]-6,7-diethyl-2-[5-(4-methylphenyl)sulfonyl-5H-cyclopenta[c]pyridin-7-yl]quinoline-4-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-6,7-diethyl-2-[5-(4-methylphenyl)sulfonyl-5H-cyclopenta[c]pyridin-7-yl]quinoline-4-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-6,7-diethyl-2-[5-(4-methylphenyl)sulfonyl-5H-cyclopenta[c]pyridin-7-yl]quinoline-4-carboxamide is CCc1cc2nc(C3=CC(S(=O)(=O)c4ccc(C)cc4)c4ccncc43)cc(C(=O)NCc3ccc(CN)cc3)c2cc1CC.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-6,7-diethyl-2-[5-(4-methylphenyl)sulfonyl-5H-cyclopenta[c]pyridin-7-yl]quinoline-4-carboxamide?
The InChIKey is FXYMOKNBJOCIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N4O3S/c1-4-26-16-30-32(37(42)40-21-25-10-8-24(20-38)9-11-25)18-35(41-34(30)17-27(26)5-2)31-19-36(29-14-15-39-22-33(29)31)45(43,44)28-12-6-23(3)7-13-28/h6-19,22,36H,4-5,20-21,38H2,1-3H3,(H,40,42).
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-6,7-diethyl-2-[5-(4-methylphenyl)sulfonyl-5H-cyclopenta[c]pyridin-7-yl]quinoline-4-carboxamide?
N-[[4-(aminomethyl)phenyl]methyl]-6,7-diethyl-2-[5-(4-methylphenyl)sulfonyl-5H-cyclopenta[c]pyridin-7-yl]quinoline-4-carboxamide has a molecular weight of 616.79 g/mol, XLogP of 6.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)phenyl]methyl]-6,7-diethyl-2-[5-(4-methylphenyl)sulfonyl-5H-cyclopenta[c]pyridin-7-yl]quinoline-4-carboxamide is sourced from PubChem (CID 59950797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).