N-[6-chloro-4-[[2-(phenylmethoxymethyl)oxan-4-yl]amino]quinolin-3-yl]cyclobutanecarboxamide

C27H30ClN3O3 — CID 175009681

IUPACN-[6-chloro-4-[[2-(phenylmethoxymethyl)oxan-4-yl]amino]quinolin-3-yl]cyclobutanecarboxamide
SMILESO=C(Nc1cnc2ccc(Cl)cc2c1NC1CCOC(COCc2ccccc2)C1)C1CCC1
InChIInChI=1S/C27H30ClN3O3/c28-20-9-10-24-23(13-20)26(25(15-29-24)31-27(32)19-7-4-8-19)30-21-11-12-34-22(14-21)17-33-16-18-5-2-1-3-6-18/h1-3,5-6,9-10,13,15,19,21-22H,4,7-8,11-12,14,16-17H2,(H,29,30)(H,31,32)
InChIKeyJHIGIEZCGLTWMC-UHFFFAOYSA-N
MW480.01 g/mol
LogP5.80
Rot. Bonds8

About N-[6-chloro-4-[[2-(phenylmethoxymethyl)oxan-4-yl]amino]quinolin-3-yl]cyclobutanecarboxamide

N-[6-chloro-4-[[2-(phenylmethoxymethyl)oxan-4-yl]amino]quinolin-3-yl]cyclobutanecarboxamide (PubChem CID 175009681) has the molecular formula C27H30ClN3O3 and a molecular weight of 480.01 g/mol. Its IUPAC name is N-[6-chloro-4-[[2-(phenylmethoxymethyl)oxan-4-yl]amino]quinolin-3-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[6-chloro-4-[[2-(phenylmethoxymethyl)oxan-4-yl]amino]quinolin-3-yl]cyclobutanecarboxamide
PubChem CID175009681
Molecular FormulaC27H30ClN3O3
Molecular Weight480.01 g/mol
Exact Mass479.20
IUPAC NameN-[6-chloro-4-[[2-(phenylmethoxymethyl)oxan-4-yl]amino]quinolin-3-yl]cyclobutanecarboxamide
SMILESO=C(Nc1cnc2ccc(Cl)cc2c1NC1CCOC(COCc2ccccc2)C1)C1CCC1
InChIInChI=1S/C27H30ClN3O3/c28-20-9-10-24-23(13-20)26(25(15-29-24)31-27(32)19-7-4-8-19)30-21-11-12-34-22(14-21)17-33-16-18-5-2-1-3-6-18/h1-3,5-6,9-10,13,15,19,21-22H,4,7-8,11-12,14,16-17H2,(H,29,30)(H,31,32)
InChIKeyJHIGIEZCGLTWMC-UHFFFAOYSA-N
XLogP5.80
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.01
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[6-chloro-4-[[2-(phenylmethoxymethyl)oxan-4-yl]amino]quinolin-3-yl]cyclobutanecarboxamide with MolForge

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Related Compounds

8-chloro-2-(3,3-difluorocyclobutyl)-1-[(2R,4S)-2-(phenylmethoxymethyl)oxan-4-yl]imidazo[4,5-c]quinoline
CID 146316751
N-(6-bromo-4-methyl-3-pyridinyl)cyclohexanecarboxamide;ethane;methoxymethylbenzene
CID 164567064
4-N-(5-chloro-2-methylphenyl)-1-N-(2-phenylethyl)cyclohexane-1,4-dicarboxamide
CID 109148994
3-amino-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]cyclohexane-1-carboxamide
CID 119743204
5-chloro-2-(cyclobutanecarbonylamino)benzoic acid
CID 16775751
N-(6-chloro-4-phenylquinolin-3-yl)-2-phenylacetamide
CID 54395072
4-N-(4-chloro-2-methylphenyl)-1-N-(2-phenylethyl)cyclohexane-1,4-dicarboxamide
CID 109148995
1-N-benzyl-4-N-(5-chloro-2-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109147946
1-(6-chloro-3-cyanoquinolin-4-yl)-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 133329172
N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 60576266
N-[5-chloro-2-(4-chloro-2,6-dimethylphenoxy)phenyl]cyclopentanecarboxamide
CID 7941987
cis-(1S,2S)-N-(5-bromopyrazin-2-yl)-2-(phenylmethoxymethyl)cyclopropane-1-carboxamide
CID 125471412

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-4-[[2-(phenylmethoxymethyl)oxan-4-yl]amino]quinolin-3-yl]cyclobutanecarboxamide?
The IUPAC name of N-[6-chloro-4-[[2-(phenylmethoxymethyl)oxan-4-yl]amino]quinolin-3-yl]cyclobutanecarboxamide (CID 175009681) is N-[6-chloro-4-[[2-(phenylmethoxymethyl)oxan-4-yl]amino]quinolin-3-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[6-chloro-4-[[2-(phenylmethoxymethyl)oxan-4-yl]amino]quinolin-3-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[6-chloro-4-[[2-(phenylmethoxymethyl)oxan-4-yl]amino]quinolin-3-yl]cyclobutanecarboxamide is O=C(Nc1cnc2ccc(Cl)cc2c1NC1CCOC(COCc2ccccc2)C1)C1CCC1.
What is the InChIKey of N-[6-chloro-4-[[2-(phenylmethoxymethyl)oxan-4-yl]amino]quinolin-3-yl]cyclobutanecarboxamide?
The InChIKey is JHIGIEZCGLTWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O3/c28-20-9-10-24-23(13-20)26(25(15-29-24)31-27(32)19-7-4-8-19)30-21-11-12-34-22(14-21)17-33-16-18-5-2-1-3-6-18/h1-3,5-6,9-10,13,15,19,21-22H,4,7-8,11-12,14,16-17H2,(H,29,30)(H,31,32).
What are the key properties of N-[6-chloro-4-[[2-(phenylmethoxymethyl)oxan-4-yl]amino]quinolin-3-yl]cyclobutanecarboxamide?
N-[6-chloro-4-[[2-(phenylmethoxymethyl)oxan-4-yl]amino]quinolin-3-yl]cyclobutanecarboxamide has a molecular weight of 480.01 g/mol, XLogP of 5.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-4-[[2-(phenylmethoxymethyl)oxan-4-yl]amino]quinolin-3-yl]cyclobutanecarboxamide is sourced from PubChem (CID 175009681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).