2-[3-cyano-4-(1H-indol-5-ylamino)-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide

C29H28N6O3 — CID 174673822

IUPAC2-[3-cyano-4-(1H-indol-5-ylamino)-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide
SMILESN#Cc1cnc2cc(OC3CCOC3)c(C(C(N)=O)=C3CCNCC3)cc2c1Nc1ccc2[nH]ccc2c1
InChIInChI=1S/C29H28N6O3/c30-14-19-15-34-25-13-26(38-21-6-10-37-16-21)23(27(29(31)36)17-3-7-32-8-4-17)12-22(25)28(19)35-20-1-2-24-18(11-20)5-9-33-24/h1-2,5,9,11-13,15,21,32-33H,3-4,6-8,10,16H2,(H2,31,36)(H,34,35)
InChIKeyKFJRKJXXMLXPCM-UHFFFAOYSA-N
MW508.58 g/mol
LogP4.12
Rot. Bonds6

About 2-[3-cyano-4-(1H-indol-5-ylamino)-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide

2-[3-cyano-4-(1H-indol-5-ylamino)-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide (PubChem CID 174673822) has the molecular formula C29H28N6O3 and a molecular weight of 508.58 g/mol. Its IUPAC name is 2-[3-cyano-4-(1H-indol-5-ylamino)-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide.

Molecular Properties

Compound Name2-[3-cyano-4-(1H-indol-5-ylamino)-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide
PubChem CID174673822
Molecular FormulaC29H28N6O3
Molecular Weight508.58 g/mol
Exact Mass508.22
IUPAC Name2-[3-cyano-4-(1H-indol-5-ylamino)-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide
SMILESN#Cc1cnc2cc(OC3CCOC3)c(C(C(N)=O)=C3CCNCC3)cc2c1Nc1ccc2[nH]ccc2c1
InChIInChI=1S/C29H28N6O3/c30-14-19-15-34-25-13-26(38-21-6-10-37-16-21)23(27(29(31)36)17-3-7-32-8-4-17)12-22(25)28(19)35-20-1-2-24-18(11-20)5-9-33-24/h1-2,5,9,11-13,15,21,32-33H,3-4,6-8,10,16H2,(H2,31,36)(H,34,35)
InChIKeyKFJRKJXXMLXPCM-UHFFFAOYSA-N
XLogP4.12
TPSA138.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-cyano-7-(oxolan-3-yloxy)-4-(6-pyrrol-1-yl-2,3-dihydroindol-1-yl)quinolin-6-yl]-2-piperidin-4-ylideneacetamide
CID 174673798
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-[3-cyano-7-(oxolan-3-yloxy)-4-(pyrimidin-2-ylamino)quinolin-6-yl]-2-piperidin-4-ylideneacetamide
CID 56592135
N-[4-[4-[(2-chlorophenyl)methoxy]-3-fluoroanilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide
CID 56591782
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
5-[[3-cyano-6-nitro-7-(oxolan-3-yloxy)quinolin-4-yl]amino]-N-(4-methoxyphenyl)pyrimidine-2-carboxamide
CID 89496471
6-amino-7-(oxolan-3-yloxy)-4-(pyrimidin-2-ylamino)quinoline-3-carbonitrile
CID 89496247
6-amino-4-[4-[(4-chlorophenyl)methoxy]-3-fluoroanilino]-7-(oxolan-3-yloxy)quinoline-3-carbonitrile
CID 89496202
6-amino-7-(oxolan-3-yloxy)-4-(pyrazin-2-ylamino)quinoline-3-carbonitrile
CID 89496271
4-[bis(2-hydroxyethyl)amino]-N-[3-cyano-4-(3-ethynylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide
CID 123643501
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-(1H-indol-5-ylamino)-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide?
The IUPAC name of 2-[3-cyano-4-(1H-indol-5-ylamino)-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide (CID 174673822) is 2-[3-cyano-4-(1H-indol-5-ylamino)-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide.
What is the SMILES notation for 2-[3-cyano-4-(1H-indol-5-ylamino)-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide?
The canonical SMILES for 2-[3-cyano-4-(1H-indol-5-ylamino)-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide is N#Cc1cnc2cc(OC3CCOC3)c(C(C(N)=O)=C3CCNCC3)cc2c1Nc1ccc2[nH]ccc2c1.
What is the InChIKey of 2-[3-cyano-4-(1H-indol-5-ylamino)-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide?
The InChIKey is KFJRKJXXMLXPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O3/c30-14-19-15-34-25-13-26(38-21-6-10-37-16-21)23(27(29(31)36)17-3-7-32-8-4-17)12-22(25)28(19)35-20-1-2-24-18(11-20)5-9-33-24/h1-2,5,9,11-13,15,21,32-33H,3-4,6-8,10,16H2,(H2,31,36)(H,34,35).
What are the key properties of 2-[3-cyano-4-(1H-indol-5-ylamino)-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide?
2-[3-cyano-4-(1H-indol-5-ylamino)-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide has a molecular weight of 508.58 g/mol, XLogP of 4.12, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-(1H-indol-5-ylamino)-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide is sourced from PubChem (CID 174673822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).