cis-(1S,2S)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

C46H46N10O4 — CID 160637862

IUPACcis-(1S,2S)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCCOc1cc(CC)c(-c2cc(N)c3cnc(NC(=O)[C@@H]4C[C@H]4C#N)cc3c2)cn1.CCOc1cc(CC)c(-c2cc(N)c3cnc(NC(=O)[C@H]4C[C@@H]4C#N)cc3c2)cn1
InChIInChI=1S/2C23H23N5O2/c2*1-3-13-9-22(30-4-2)27-11-18(13)14-5-15-8-21(26-12-19(15)20(25)7-14)28-23(29)17-6-16(17)10-24/h2*5,7-9,11-12,16-17H,3-4,6,25H2,1-2H3,(H,26,28,29)/t2*16-,17+/m10/s1
InChIKeyRITVOAPBXBMPDK-SPMPVDQTSA-N
MW802.94 g/mol
LogP7.88
Rot. Bonds12

About cis-(1S,2S)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

cis-(1S,2S)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 160637862) has the molecular formula C46H46N10O4 and a molecular weight of 802.94 g/mol. Its IUPAC name is cis-(1S,2S)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
PubChem CID160637862
Molecular FormulaC46H46N10O4
Molecular Weight802.94 g/mol
Exact Mass802.37
IUPAC Namecis-(1S,2S)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCCOc1cc(CC)c(-c2cc(N)c3cnc(NC(=O)[C@@H]4C[C@H]4C#N)cc3c2)cn1.CCOc1cc(CC)c(-c2cc(N)c3cnc(NC(=O)[C@H]4C[C@@H]4C#N)cc3c2)cn1
InChIInChI=1S/2C23H23N5O2/c2*1-3-13-9-22(30-4-2)27-11-18(13)14-5-15-8-21(26-12-19(15)20(25)7-14)28-23(29)17-6-16(17)10-24/h2*5,7-9,11-12,16-17H,3-4,6,25H2,1-2H3,(H,26,28,29)/t2*16-,17+/m10/s1
InChIKeyRITVOAPBXBMPDK-SPMPVDQTSA-N
XLogP7.88
TPSA227.84 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.94
LogP ≤ 57.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze cis-(1S,2S)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide with MolForge

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Related Compounds

1-(8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl)-3-(cyclopropylmethyl)urea
CID 135343111
(R)-Tetrahydrofuran-3-yl(8-amino-6-(4-
CID 146464144
cis-N-(8-amino-6-(6-methoxy-2-methylpyridin-3-yl)isoquinolin-3-yl)-2-fluorocyclopropane-1-carboxamide
CID 135343226
(1S,2S)-N-[8-amino-6-[6-(difluoromethoxy)-4-ethylpyridin-3-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 140921410
N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 142447997
trans-N-(8-amino-6-(4-ethylpyridin-3-yl)-2,7-naphthyridin-3-yl)-2-cyanocyclopropane-1-carboxamide
CID 140921545
N-[8-amino-6-(6-methoxy-2-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 135342379
N-[8-(benzhydrylideneamino)-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 135342403
(1R,6S)-3-acetamido-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]bicyclo[4.1.0]heptane-7-carboxamide
CID 135342952
N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342957
(1R,2R)-N-[8-amino-6-[6-(difluoromethoxy)-4-ethylpyridin-3-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342958
N-[8-amino-6-(2-methoxy-5-methyl-4-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 135342965

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 160637862) is cis-(1S,2S)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is CCOc1cc(CC)c(-c2cc(N)c3cnc(NC(=O)[C@@H]4C[C@H]4C#N)cc3c2)cn1.CCOc1cc(CC)c(-c2cc(N)c3cnc(NC(=O)[C@H]4C[C@@H]4C#N)cc3c2)cn1.
What is the InChIKey of cis-(1S,2S)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The InChIKey is RITVOAPBXBMPDK-SPMPVDQTSA-N. The full InChI is InChI=1S/2C23H23N5O2/c2*1-3-13-9-22(30-4-2)27-11-18(13)14-5-15-8-21(26-12-19(15)20(25)7-14)28-23(29)17-6-16(17)10-24/h2*5,7-9,11-12,16-17H,3-4,6,25H2,1-2H3,(H,26,28,29)/t2*16-,17+/m10/s1.
What are the key properties of cis-(1S,2S)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 802.94 g/mol, XLogP of 7.88, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 160637862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).