N-[3-cyano-4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-7-methoxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide

C32H30FN5O3 — CID 67962595

IUPACN-[3-cyano-4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-7-methoxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide
SMILESCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(C)c3)c2cc1NC(=O)C=C1CCNCC1
InChIInChI=1S/C32H30FN5O3/c1-20-12-25(6-7-29(20)41-19-22-4-3-5-24(33)13-22)37-32-23(17-34)18-36-27-16-30(40-2)28(15-26(27)32)38-31(39)14-21-8-10-35-11-9-21/h3-7,12-16,18,35H,8-11,19H2,1-2H3,(H,36,37)(H,38,39)
InChIKeyBOSLJSDNHRNFTG-UHFFFAOYSA-N
MW551.62 g/mol
LogP6.13
Rot. Bonds8

About N-[3-cyano-4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-7-methoxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide

N-[3-cyano-4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-7-methoxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide (PubChem CID 67962595) has the molecular formula C32H30FN5O3 and a molecular weight of 551.62 g/mol. Its IUPAC name is N-[3-cyano-4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-7-methoxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide.

Molecular Properties

Compound NameN-[3-cyano-4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-7-methoxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide
PubChem CID67962595
Molecular FormulaC32H30FN5O3
Molecular Weight551.62 g/mol
Exact Mass551.23
IUPAC NameN-[3-cyano-4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-7-methoxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide
SMILESCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(C)c3)c2cc1NC(=O)C=C1CCNCC1
InChIInChI=1S/C32H30FN5O3/c1-20-12-25(6-7-29(20)41-19-22-4-3-5-24(33)13-22)37-32-23(17-34)18-36-27-16-30(40-2)28(15-26(27)32)38-31(39)14-21-8-10-35-11-9-21/h3-7,12-16,18,35H,8-11,19H2,1-2H3,(H,36,37)(H,38,39)
InChIKeyBOSLJSDNHRNFTG-UHFFFAOYSA-N
XLogP6.13
TPSA108.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.62
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-(1-ethylpiperidin-4-ylidene)acetamide
CID 59495151
N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-(1-propylpiperidin-4-ylidene)acetamide
CID 59495099
N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide
CID 59382658
4-[bis(trideuteriomethyl)amino]-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-(2-methoxyethoxy)quinolin-6-yl]but-2-enamide
CID 90969944
N-[3-cyano-7-(1-methylpiperidin-4-yl)oxy-4-[(6-phenylmethoxy-3-pyridinyl)amino]quinolin-6-yl]-2-piperidin-4-ylideneacetamide
CID 89496222
N-[4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-3-cyano-7-(1-methylpiperidin-4-yl)oxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide
CID 89496111
N-[4-[4-[(2-chlorophenyl)methoxy]-3-fluoroanilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide
CID 56591782
N-[3-cyano-4-(3-ethynylanilino)-7-(1-methylpiperidin-4-yl)oxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide
CID 56592389
(E)-4-[bis[(1S)-1-hydroxyethyl]amino]-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide
CID 146255783
N-[4-[3-chloro-4-[(2-hydroxyphenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide
CID 174673873
N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-(2-oxodithiolan-3-yl)acetamide
CID 135236876
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyanoquinolin-6-yl]-2-piperidin-4-ylideneacetamide
CID 59495138

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-7-methoxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide?
The IUPAC name of N-[3-cyano-4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-7-methoxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide (CID 67962595) is N-[3-cyano-4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-7-methoxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide.
What is the SMILES notation for N-[3-cyano-4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-7-methoxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide?
The canonical SMILES for N-[3-cyano-4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-7-methoxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide is COc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(C)c3)c2cc1NC(=O)C=C1CCNCC1.
What is the InChIKey of N-[3-cyano-4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-7-methoxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide?
The InChIKey is BOSLJSDNHRNFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN5O3/c1-20-12-25(6-7-29(20)41-19-22-4-3-5-24(33)13-22)37-32-23(17-34)18-36-27-16-30(40-2)28(15-26(27)32)38-31(39)14-21-8-10-35-11-9-21/h3-7,12-16,18,35H,8-11,19H2,1-2H3,(H,36,37)(H,38,39).
What are the key properties of N-[3-cyano-4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-7-methoxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide?
N-[3-cyano-4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-7-methoxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide has a molecular weight of 551.62 g/mol, XLogP of 6.13, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-7-methoxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide is sourced from PubChem (CID 67962595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).