N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-piperidin-1-ylbutanamide

C33H35ClN6O3 — CID 145220804

IUPACN-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-piperidin-1-ylbutanamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)CCCN1CCCCC1
InChIInChI=1S/C33H35ClN6O3/c1-2-42-31-19-28-26(18-29(31)39-32(41)10-8-16-40-14-6-3-7-15-40)33(23(20-35)21-37-28)38-24-11-12-30(27(34)17-24)43-22-25-9-4-5-13-36-25/h4-5,9,11-13,17-19,21H,2-3,6-8,10,14-16,22H2,1H3,(H,37,38)(H,39,41)
InChIKeyFALGZWDJTDAADH-UHFFFAOYSA-N
MW599.14 g/mol
LogP7.08
Rot. Bonds12

About N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-piperidin-1-ylbutanamide

N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-piperidin-1-ylbutanamide (PubChem CID 145220804) has the molecular formula C33H35ClN6O3 and a molecular weight of 599.14 g/mol. Its IUPAC name is N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-piperidin-1-ylbutanamide.

Molecular Properties

Compound NameN-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-piperidin-1-ylbutanamide
PubChem CID145220804
Molecular FormulaC33H35ClN6O3
Molecular Weight599.14 g/mol
Exact Mass598.25
IUPAC NameN-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-piperidin-1-ylbutanamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)CCCN1CCCCC1
InChIInChI=1S/C33H35ClN6O3/c1-2-42-31-19-28-26(18-29(31)39-32(41)10-8-16-40-14-6-3-7-15-40)33(23(20-35)21-37-28)38-24-11-12-30(27(34)17-24)43-22-25-9-4-5-13-36-25/h4-5,9,11-13,17-19,21H,2-3,6-8,10,14-16,22H2,1H3,(H,37,38)(H,39,41)
InChIKeyFALGZWDJTDAADH-UHFFFAOYSA-N
XLogP7.08
TPSA112.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.14
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-piperidin-1-ylbutanamide?
The IUPAC name of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-piperidin-1-ylbutanamide (CID 145220804) is N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-piperidin-1-ylbutanamide.
What is the SMILES notation for N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-piperidin-1-ylbutanamide?
The canonical SMILES for N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-piperidin-1-ylbutanamide is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)CCCN1CCCCC1.
What is the InChIKey of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-piperidin-1-ylbutanamide?
The InChIKey is FALGZWDJTDAADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClN6O3/c1-2-42-31-19-28-26(18-29(31)39-32(41)10-8-16-40-14-6-3-7-15-40)33(23(20-35)21-37-28)38-24-11-12-30(27(34)17-24)43-22-25-9-4-5-13-36-25/h4-5,9,11-13,17-19,21H,2-3,6-8,10,14-16,22H2,1H3,(H,37,38)(H,39,41).
What are the key properties of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-piperidin-1-ylbutanamide?
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-piperidin-1-ylbutanamide has a molecular weight of 599.14 g/mol, XLogP of 7.08, 12 rotatable bonds, 2 hydrogen bond donors, and 8 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-piperidin-1-ylbutanamide is sourced from PubChem (CID 145220804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).