N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-3-morpholin-4-ylpropanamide

C31H31ClN6O4 — CID 70683721

IUPACN-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-3-morpholin-4-ylpropanamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)CCN1CCOCC1
InChIInChI=1S/C31H31ClN6O4/c1-2-41-29-17-26-24(16-27(29)37-30(39)8-10-38-11-13-40-14-12-38)31(21(18-33)19-35-26)36-22-6-7-28(25(32)15-22)42-20-23-5-3-4-9-34-23/h3-7,9,15-17,19H,2,8,10-14,20H2,1H3,(H,35,36)(H,37,39)
InChIKeyCYRAGAWSGXXYDS-UHFFFAOYSA-N
MW587.08 g/mol
LogP5.54
Rot. Bonds11

About N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-3-morpholin-4-ylpropanamide

N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-3-morpholin-4-ylpropanamide (PubChem CID 70683721) has the molecular formula C31H31ClN6O4 and a molecular weight of 587.08 g/mol. Its IUPAC name is N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-3-morpholin-4-ylpropanamide.

Molecular Properties

Compound NameN-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-3-morpholin-4-ylpropanamide
PubChem CID70683721
Molecular FormulaC31H31ClN6O4
Molecular Weight587.08 g/mol
Exact Mass586.21
IUPAC NameN-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-3-morpholin-4-ylpropanamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)CCN1CCOCC1
InChIInChI=1S/C31H31ClN6O4/c1-2-41-29-17-26-24(16-27(29)37-30(39)8-10-38-11-13-40-14-12-38)31(21(18-33)19-35-26)36-22-6-7-28(25(32)15-22)42-20-23-5-3-4-9-34-23/h3-7,9,15-17,19H,2,8,10-14,20H2,1H3,(H,35,36)(H,37,39)
InChIKeyCYRAGAWSGXXYDS-UHFFFAOYSA-N
XLogP5.54
TPSA121.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.08
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-3-morpholin-4-ylpropanamide?
The IUPAC name of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-3-morpholin-4-ylpropanamide (CID 70683721) is N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-3-morpholin-4-ylpropanamide.
What is the SMILES notation for N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-3-morpholin-4-ylpropanamide?
The canonical SMILES for N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-3-morpholin-4-ylpropanamide is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)CCN1CCOCC1.
What is the InChIKey of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-3-morpholin-4-ylpropanamide?
The InChIKey is CYRAGAWSGXXYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN6O4/c1-2-41-29-17-26-24(16-27(29)37-30(39)8-10-38-11-13-40-14-12-38)31(21(18-33)19-35-26)36-22-6-7-28(25(32)15-22)42-20-23-5-3-4-9-34-23/h3-7,9,15-17,19H,2,8,10-14,20H2,1H3,(H,35,36)(H,37,39).
What are the key properties of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-3-morpholin-4-ylpropanamide?
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-3-morpholin-4-ylpropanamide has a molecular weight of 587.08 g/mol, XLogP of 5.54, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-3-morpholin-4-ylpropanamide is sourced from PubChem (CID 70683721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).