N-cyclopropyl-7-(hydroxymethyl)-4-[(4-methoxyphenyl)methylamino]-6-(2-propylsulfonylethyl)quinoline-3-carboxamide

C27H33N3O5S — CID 158382591

IUPACN-cyclopropyl-7-(hydroxymethyl)-4-[(4-methoxyphenyl)methylamino]-6-(2-propylsulfonylethyl)quinoline-3-carboxamide
SMILESCCCS(=O)(=O)CCc1cc2c(NCc3ccc(OC)cc3)c(C(=O)NC3CC3)cnc2cc1CO
InChIInChI=1S/C27H33N3O5S/c1-3-11-36(33,34)12-10-19-13-23-25(14-20(19)17-31)28-16-24(27(32)30-21-6-7-21)26(23)29-15-18-4-8-22(35-2)9-5-18/h4-5,8-9,13-14,16,21,31H,3,6-7,10-12,15,17H2,1-2H3,(H,28,29)(H,30,32)
InChIKeyBBXLCEZWIGYJMF-UHFFFAOYSA-N
MW511.64 g/mol
LogP3.61
Rot. Bonds12

About N-cyclopropyl-7-(hydroxymethyl)-4-[(4-methoxyphenyl)methylamino]-6-(2-propylsulfonylethyl)quinoline-3-carboxamide

N-cyclopropyl-7-(hydroxymethyl)-4-[(4-methoxyphenyl)methylamino]-6-(2-propylsulfonylethyl)quinoline-3-carboxamide (PubChem CID 158382591) has the molecular formula C27H33N3O5S and a molecular weight of 511.64 g/mol. Its IUPAC name is N-cyclopropyl-7-(hydroxymethyl)-4-[(4-methoxyphenyl)methylamino]-6-(2-propylsulfonylethyl)quinoline-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-7-(hydroxymethyl)-4-[(4-methoxyphenyl)methylamino]-6-(2-propylsulfonylethyl)quinoline-3-carboxamide
PubChem CID158382591
Molecular FormulaC27H33N3O5S
Molecular Weight511.64 g/mol
Exact Mass511.21
IUPAC NameN-cyclopropyl-7-(hydroxymethyl)-4-[(4-methoxyphenyl)methylamino]-6-(2-propylsulfonylethyl)quinoline-3-carboxamide
SMILESCCCS(=O)(=O)CCc1cc2c(NCc3ccc(OC)cc3)c(C(=O)NC3CC3)cnc2cc1CO
InChIInChI=1S/C27H33N3O5S/c1-3-11-36(33,34)12-10-19-13-23-25(14-20(19)17-31)28-16-24(27(32)30-21-6-7-21)26(23)29-15-18-4-8-22(35-2)9-5-18/h4-5,8-9,13-14,16,21,31H,3,6-7,10-12,15,17H2,1-2H3,(H,28,29)(H,30,32)
InChIKeyBBXLCEZWIGYJMF-UHFFFAOYSA-N
XLogP3.61
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.64
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-N-cyclopropyl-7-(hydroxymethyl)-6-(2-propylsulfinylethyl)quinoline-3-carboxamide;4-anilino-N-cyclopropyl-7-(hydroxymethyl)-6-(2-propylsulfinylethyl)quinoline-3-carboxamide;1-[4-anilino-7-fluoro-6-(2-propylsulfinylethyl)quinolin-3-yl]propan-1-one;1-[4-anilino-7-methyl-6-(2-propylsulfinylethyl)quinolin-3-yl]propan-1-one;N-cyclopropyl-7-(hydroxymethyl)-4-[(4-methoxyphenyl)methylamino]-6-(2-propylsulfinylethyl)quinoline-3-carboxamide;N-cyclopropyl-7-(hydroxymethyl)-4-(methylamino)-6-(2-propylsulfinylethyl)quinoline-3-carboxamide;methane
CID 157263868
4-(benzylamino)-N-cyclopropyl-7-methoxy-6-propan-2-ylquinoline-3-carboxamide
CID 156547102
N-cyclopropyl-5-[(4-methoxyphenyl)methylamino]pyridine-2-carboxamide
CID 109179866
ethyl 6-bromo-7-methoxy-4-[(4-methoxyphenyl)methylamino]quinoline-3-carboxylate
CID 151694094
N-cyclopentyl-6-[(4-methoxyphenyl)methylamino]pyridazine-3-carboxamide
CID 109112291
6-N-cyclopropyl-2-N-[(4-methoxyphenyl)methyl]pyridine-2,6-dicarboxamide
CID 109093839
N-cyclohexyl-4-[(4-methoxyphenyl)methylamino]pyridine-2-carboxamide
CID 109204760
2-N-cyclohexyl-4-N-[(4-methoxyphenyl)methyl]pyridine-2,4-dicarboxamide
CID 109081527
1-cyclohexyl-3-[(4-methoxyphenyl)methyl]urea
CID 854988
N-[6-[(4-methoxyphenyl)methylamino]pyridazin-3-yl]cyclopropanecarboxamide
CID 113041743
methyl N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]carbamate
CID 110465113
N-cyclohexyl-2-[2-(4-methoxyphenyl)ethylamino]pyrimidine-5-carboxamide
CID 109250312

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-7-(hydroxymethyl)-4-[(4-methoxyphenyl)methylamino]-6-(2-propylsulfonylethyl)quinoline-3-carboxamide?
The IUPAC name of N-cyclopropyl-7-(hydroxymethyl)-4-[(4-methoxyphenyl)methylamino]-6-(2-propylsulfonylethyl)quinoline-3-carboxamide (CID 158382591) is N-cyclopropyl-7-(hydroxymethyl)-4-[(4-methoxyphenyl)methylamino]-6-(2-propylsulfonylethyl)quinoline-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-7-(hydroxymethyl)-4-[(4-methoxyphenyl)methylamino]-6-(2-propylsulfonylethyl)quinoline-3-carboxamide?
The canonical SMILES for N-cyclopropyl-7-(hydroxymethyl)-4-[(4-methoxyphenyl)methylamino]-6-(2-propylsulfonylethyl)quinoline-3-carboxamide is CCCS(=O)(=O)CCc1cc2c(NCc3ccc(OC)cc3)c(C(=O)NC3CC3)cnc2cc1CO.
What is the InChIKey of N-cyclopropyl-7-(hydroxymethyl)-4-[(4-methoxyphenyl)methylamino]-6-(2-propylsulfonylethyl)quinoline-3-carboxamide?
The InChIKey is BBXLCEZWIGYJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5S/c1-3-11-36(33,34)12-10-19-13-23-25(14-20(19)17-31)28-16-24(27(32)30-21-6-7-21)26(23)29-15-18-4-8-22(35-2)9-5-18/h4-5,8-9,13-14,16,21,31H,3,6-7,10-12,15,17H2,1-2H3,(H,28,29)(H,30,32).
What are the key properties of N-cyclopropyl-7-(hydroxymethyl)-4-[(4-methoxyphenyl)methylamino]-6-(2-propylsulfonylethyl)quinoline-3-carboxamide?
N-cyclopropyl-7-(hydroxymethyl)-4-[(4-methoxyphenyl)methylamino]-6-(2-propylsulfonylethyl)quinoline-3-carboxamide has a molecular weight of 511.64 g/mol, XLogP of 3.61, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-7-(hydroxymethyl)-4-[(4-methoxyphenyl)methylamino]-6-(2-propylsulfonylethyl)quinoline-3-carboxamide is sourced from PubChem (CID 158382591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).