N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-methylquinolin-6-yl]benzamide

C30H22ClN5O2 — CID 158838037

IUPACN-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-methylquinolin-6-yl]benzamide
SMILESCc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)c1ccccc1
InChIInChI=1S/C30H22ClN5O2/c1-19-13-27-24(15-26(19)36-30(37)20-7-3-2-4-8-20)29(21(16-32)17-34-27)35-22-10-11-28(25(31)14-22)38-18-23-9-5-6-12-33-23/h2-15,17H,18H2,1H3,(H,34,35)(H,36,37)
InChIKeyIXWPLUIHQBFFOI-UHFFFAOYSA-N
MW519.99 g/mol
LogP7.04
Rot. Bonds7

About N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-methylquinolin-6-yl]benzamide

N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-methylquinolin-6-yl]benzamide (PubChem CID 158838037) has the molecular formula C30H22ClN5O2 and a molecular weight of 519.99 g/mol. Its IUPAC name is N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-methylquinolin-6-yl]benzamide.

Molecular Properties

Compound NameN-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-methylquinolin-6-yl]benzamide
PubChem CID158838037
Molecular FormulaC30H22ClN5O2
Molecular Weight519.99 g/mol
Exact Mass519.15
IUPAC NameN-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-methylquinolin-6-yl]benzamide
SMILESCc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)c1ccccc1
InChIInChI=1S/C30H22ClN5O2/c1-19-13-27-24(15-26(19)36-30(37)20-7-3-2-4-8-20)29(21(16-32)17-34-27)35-22-10-11-28(25(31)14-22)38-18-23-9-5-6-12-33-23/h2-15,17H,18H2,1H3,(H,34,35)(H,36,37)
InChIKeyIXWPLUIHQBFFOI-UHFFFAOYSA-N
XLogP7.04
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.99
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]buta-2,3-dienamide
CID 134556449
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-methoxybutanamide
CID 145220736
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-fluoroprop-2-enamide
CID 85471289
(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]pent-2-enamide
CID 118927925
(E)-4-bromo-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]but-2-enamide
CID 141236732
(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide;ethane
CID 143981785
but-2-enedioic acid;N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 67307521
(Z)-but-2-enedioic acid;(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyanoquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 162313922
6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinoline-3-carbonitrile;6-(benzylamino)-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinoline-3-carbonitrile;N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]acetamide;bis(N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]benzamide);4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-(dibenzylamino)-7-ethoxyquinoline-3-carbonitrile
CID 161258265
(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-methylsulfonylbut-2-enamide
CID 175393060
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyanoquinolin-6-yl]-2-piperidin-4-ylideneacetamide
CID 59495138
(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide;sulfuric acid
CID 155100609

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-methylquinolin-6-yl]benzamide?
The IUPAC name of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-methylquinolin-6-yl]benzamide (CID 158838037) is N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-methylquinolin-6-yl]benzamide.
What is the SMILES notation for N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-methylquinolin-6-yl]benzamide?
The canonical SMILES for N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-methylquinolin-6-yl]benzamide is Cc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)c1ccccc1.
What is the InChIKey of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-methylquinolin-6-yl]benzamide?
The InChIKey is IXWPLUIHQBFFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClN5O2/c1-19-13-27-24(15-26(19)36-30(37)20-7-3-2-4-8-20)29(21(16-32)17-34-27)35-22-10-11-28(25(31)14-22)38-18-23-9-5-6-12-33-23/h2-15,17H,18H2,1H3,(H,34,35)(H,36,37).
What are the key properties of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-methylquinolin-6-yl]benzamide?
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-methylquinolin-6-yl]benzamide has a molecular weight of 519.99 g/mol, XLogP of 7.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-methylquinolin-6-yl]benzamide is sourced from PubChem (CID 158838037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).