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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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).