4-(3-chloro-4-pyridin-2-yloxyanilino)-7-(oxolan-3-yloxy)-6-piperidin-1-ylquinoline-3-carbonitrile

C30H28ClN5O3 — CID 150768006

IUPAC4-(3-chloro-4-pyridin-2-yloxyanilino)-7-(oxolan-3-yloxy)-6-piperidin-1-ylquinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(OC3CCOC3)c(N3CCCCC3)cc2c1Nc1ccc(Oc2ccccn2)c(Cl)c1
InChIInChI=1S/C30H28ClN5O3/c31-24-14-21(7-8-27(24)39-29-6-2-3-10-33-29)35-30-20(17-32)18-34-25-16-28(38-22-9-13-37-19-22)26(15-23(25)30)36-11-4-1-5-12-36/h2-3,6-8,10,14-16,18,22H,1,4-5,9,11-13,19H2,(H,34,35)
InChIKeyJZGGLMLQRLZKSC-UHFFFAOYSA-N
MW542.04 g/mol
LogP6.85
Rot. Bonds7

About 4-(3-chloro-4-pyridin-2-yloxyanilino)-7-(oxolan-3-yloxy)-6-piperidin-1-ylquinoline-3-carbonitrile

4-(3-chloro-4-pyridin-2-yloxyanilino)-7-(oxolan-3-yloxy)-6-piperidin-1-ylquinoline-3-carbonitrile (PubChem CID 150768006) has the molecular formula C30H28ClN5O3 and a molecular weight of 542.04 g/mol. Its IUPAC name is 4-(3-chloro-4-pyridin-2-yloxyanilino)-7-(oxolan-3-yloxy)-6-piperidin-1-ylquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3-chloro-4-pyridin-2-yloxyanilino)-7-(oxolan-3-yloxy)-6-piperidin-1-ylquinoline-3-carbonitrile
PubChem CID150768006
Molecular FormulaC30H28ClN5O3
Molecular Weight542.04 g/mol
Exact Mass541.19
IUPAC Name4-(3-chloro-4-pyridin-2-yloxyanilino)-7-(oxolan-3-yloxy)-6-piperidin-1-ylquinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(OC3CCOC3)c(N3CCCCC3)cc2c1Nc1ccc(Oc2ccccn2)c(Cl)c1
InChIInChI=1S/C30H28ClN5O3/c31-24-14-21(7-8-27(24)39-29-6-2-3-10-33-29)35-30-20(17-32)18-34-25-16-28(38-22-9-13-37-19-22)26(15-23(25)30)36-11-4-1-5-12-36/h2-3,6-8,10,14-16,18,22H,1,4-5,9,11-13,19H2,(H,34,35)
InChIKeyJZGGLMLQRLZKSC-UHFFFAOYSA-N
XLogP6.85
TPSA92.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.04
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]anilino]-7-(oxolan-3-yloxy)quinoline-3-carbonitrile
CID 89496232
4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile
CID 89496563
6-amino-7-(oxolan-3-yloxy)-4-(pyrimidin-2-ylamino)quinoline-3-carbonitrile
CID 89496247
N-[4-[3-chloro-4-[(2-hydroxyphenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide
CID 174673873
(E)-4-[bis[(1S)-1-hydroxyethyl]amino]-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide
CID 146255799
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-(6-hydroxyhexylamino)but-2-enamide
CID 123439918
N-[[4-[3-chloro-4-[(2-methylphenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]methyl]-2-piperidin-4-ylideneacetamide
CID 130312748
6-amino-4-[4-[(4-chlorophenyl)methoxy]-3-fluoroanilino]-7-(oxolan-3-yloxy)quinoline-3-carbonitrile
CID 89496202
(E)-N-[4-[3-chloro-4-[(2-cyanophenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-hydrazinylbut-2-enamide
CID 174685613
(E)-N-[4-[3-chloro-4-[(2-cyanophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 89496189
N-[4-[3-chloro-4-[(2-methylphenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 123809351
6-amino-4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-7-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile
CID 89496228

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-pyridin-2-yloxyanilino)-7-(oxolan-3-yloxy)-6-piperidin-1-ylquinoline-3-carbonitrile?
The IUPAC name of 4-(3-chloro-4-pyridin-2-yloxyanilino)-7-(oxolan-3-yloxy)-6-piperidin-1-ylquinoline-3-carbonitrile (CID 150768006) is 4-(3-chloro-4-pyridin-2-yloxyanilino)-7-(oxolan-3-yloxy)-6-piperidin-1-ylquinoline-3-carbonitrile.
What is the SMILES notation for 4-(3-chloro-4-pyridin-2-yloxyanilino)-7-(oxolan-3-yloxy)-6-piperidin-1-ylquinoline-3-carbonitrile?
The canonical SMILES for 4-(3-chloro-4-pyridin-2-yloxyanilino)-7-(oxolan-3-yloxy)-6-piperidin-1-ylquinoline-3-carbonitrile is N#Cc1cnc2cc(OC3CCOC3)c(N3CCCCC3)cc2c1Nc1ccc(Oc2ccccn2)c(Cl)c1.
What is the InChIKey of 4-(3-chloro-4-pyridin-2-yloxyanilino)-7-(oxolan-3-yloxy)-6-piperidin-1-ylquinoline-3-carbonitrile?
The InChIKey is JZGGLMLQRLZKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN5O3/c31-24-14-21(7-8-27(24)39-29-6-2-3-10-33-29)35-30-20(17-32)18-34-25-16-28(38-22-9-13-37-19-22)26(15-23(25)30)36-11-4-1-5-12-36/h2-3,6-8,10,14-16,18,22H,1,4-5,9,11-13,19H2,(H,34,35).
What are the key properties of 4-(3-chloro-4-pyridin-2-yloxyanilino)-7-(oxolan-3-yloxy)-6-piperidin-1-ylquinoline-3-carbonitrile?
4-(3-chloro-4-pyridin-2-yloxyanilino)-7-(oxolan-3-yloxy)-6-piperidin-1-ylquinoline-3-carbonitrile has a molecular weight of 542.04 g/mol, XLogP of 6.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-pyridin-2-yloxyanilino)-7-(oxolan-3-yloxy)-6-piperidin-1-ylquinoline-3-carbonitrile is sourced from PubChem (CID 150768006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).