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

C23H23N5O2 — CID 140921545

IUPACcis-(1S,2S)-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
InChIInChI=1S/C23H23N5O2/c1-3-13-9-22(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/h5,7-9,11-12,16-17H,3-4,6,25H2,1-2H3,(H,26,28,29)/t16-,17+/m1/s1
InChIKeySNWOFTZBFISDCU-SJORKVTESA-N
MW401.47 g/mol
LogP3.94
Rot. Bonds6

About cis-(1S,2S)-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 (PubChem CID 140921545) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 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.

Molecular Properties

Compound Namecis-(1S,2S)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
PubChem CID140921545
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Namecis-(1S,2S)-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
InChIInChI=1S/C23H23N5O2/c1-3-13-9-22(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/h5,7-9,11-12,16-17H,3-4,6,25H2,1-2H3,(H,26,28,29)/t16-,17+/m1/s1
InChIKeySNWOFTZBFISDCU-SJORKVTESA-N
XLogP3.94
TPSA113.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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?
The IUPAC name of cis-(1S,2S)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 140921545) is cis-(1S,2S)-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?
The canonical SMILES for cis-(1S,2S)-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.
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?
The InChIKey is SNWOFTZBFISDCU-SJORKVTESA-N. The full InChI is InChI=1S/C23H23N5O2/c1-3-13-9-22(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/h5,7-9,11-12,16-17H,3-4,6,25H2,1-2H3,(H,26,28,29)/t16-,17+/m1/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-(1S,2S)-N-[8-amino-6-(6-ethoxy-4-ethyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 401.47 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 140921545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).