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

C32H33ClN6O4 — CID 145220430

IUPACN-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-morpholin-4-ylbutanamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)CCCN1CCOCC1
InChIInChI=1S/C32H33ClN6O4/c1-2-42-30-18-27-25(17-28(30)38-31(40)7-5-11-39-12-14-41-15-13-39)32(22(19-34)20-36-27)37-23-8-9-29(26(33)16-23)43-21-24-6-3-4-10-35-24/h3-4,6,8-10,16-18,20H,2,5,7,11-15,21H2,1H3,(H,36,37)(H,38,40)
InChIKeyLZVQWGYDMCTNJC-UHFFFAOYSA-N
MW601.11 g/mol
LogP5.93
Rot. Bonds12

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

N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-morpholin-4-ylbutanamide (PubChem CID 145220430) has the molecular formula C32H33ClN6O4 and a molecular weight of 601.11 g/mol. Its IUPAC name is N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-morpholin-4-ylbutanamide.

Molecular Properties

Compound NameN-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-morpholin-4-ylbutanamide
PubChem CID145220430
Molecular FormulaC32H33ClN6O4
Molecular Weight601.11 g/mol
Exact Mass600.23
IUPAC NameN-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-morpholin-4-ylbutanamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)CCCN1CCOCC1
InChIInChI=1S/C32H33ClN6O4/c1-2-42-30-18-27-25(17-28(30)38-31(40)7-5-11-39-12-14-41-15-13-39)32(22(19-34)20-36-27)37-23-8-9-29(26(33)16-23)43-21-24-6-3-4-10-35-24/h3-4,6,8-10,16-18,20H,2,5,7,11-15,21H2,1H3,(H,36,37)(H,38,40)
InChIKeyLZVQWGYDMCTNJC-UHFFFAOYSA-N
XLogP5.93
TPSA121.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.11
LogP ≤ 55.93
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]-4-morpholin-4-ylbutanamide?
The IUPAC name of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-morpholin-4-ylbutanamide (CID 145220430) is N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-morpholin-4-ylbutanamide.
What is the SMILES notation for N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-morpholin-4-ylbutanamide?
The canonical SMILES for N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-morpholin-4-ylbutanamide is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)CCCN1CCOCC1.
What is the InChIKey of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-morpholin-4-ylbutanamide?
The InChIKey is LZVQWGYDMCTNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN6O4/c1-2-42-30-18-27-25(17-28(30)38-31(40)7-5-11-39-12-14-41-15-13-39)32(22(19-34)20-36-27)37-23-8-9-29(26(33)16-23)43-21-24-6-3-4-10-35-24/h3-4,6,8-10,16-18,20H,2,5,7,11-15,21H2,1H3,(H,36,37)(H,38,40).
What are the key properties of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-morpholin-4-ylbutanamide?
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-morpholin-4-ylbutanamide has a molecular weight of 601.11 g/mol, XLogP of 5.93, 12 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]-4-morpholin-4-ylbutanamide is sourced from PubChem (CID 145220430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).