cis-(1S,2S)-N-[8-amino-6-(8-hydroxy-5,6,7,8-tetrahydroisoquinolin-4-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide

C22H20N6O2 — CID 139468567

IUPACcis-(1S,2S)-N-[8-amino-6-(8-hydroxy-5,6,7,8-tetrahydroisoquinolin-4-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESN#C[C@H]1C[C@@H]1C(=O)Nc1cc2cc(-c3cncc4c3CCCC4O)nc(N)c2cn1
InChIInChI=1S/C22H20N6O2/c23-7-12-4-14(12)22(30)28-20-6-11-5-18(27-21(24)15(11)10-26-20)16-8-25-9-17-13(16)2-1-3-19(17)29/h5-6,8-10,12,14,19,29H,1-4H2,(H2,24,27)(H,26,28,30)/t12-,14+,19?/m1/s1
InChIKeyBAEVNJVEVXUVDA-NDAWMTOCSA-N
MW400.44 g/mol
LogP2.74
Rot. Bonds3

About cis-(1S,2S)-N-[8-amino-6-(8-hydroxy-5,6,7,8-tetrahydroisoquinolin-4-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide

cis-(1S,2S)-N-[8-amino-6-(8-hydroxy-5,6,7,8-tetrahydroisoquinolin-4-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 139468567) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is cis-(1S,2S)-N-[8-amino-6-(8-hydroxy-5,6,7,8-tetrahydroisoquinolin-4-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[8-amino-6-(8-hydroxy-5,6,7,8-tetrahydroisoquinolin-4-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide
PubChem CID139468567
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC Namecis-(1S,2S)-N-[8-amino-6-(8-hydroxy-5,6,7,8-tetrahydroisoquinolin-4-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESN#C[C@H]1C[C@@H]1C(=O)Nc1cc2cc(-c3cncc4c3CCCC4O)nc(N)c2cn1
InChIInChI=1S/C22H20N6O2/c23-7-12-4-14(12)22(30)28-20-6-11-5-18(27-21(24)15(11)10-26-20)16-8-25-9-17-13(16)2-1-3-19(17)29/h5-6,8-10,12,14,19,29H,1-4H2,(H2,24,27)(H,26,28,30)/t12-,14+,19?/m1/s1
InChIKeyBAEVNJVEVXUVDA-NDAWMTOCSA-N
XLogP2.74
TPSA137.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze cis-(1S,2S)-N-[8-amino-6-(8-hydroxy-5,6,7,8-tetrahydroisoquinolin-4-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[8-amino-6-(8-hydroxy-5,6,7,8-tetrahydroisoquinolin-4-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[8-amino-6-(8-hydroxy-5,6,7,8-tetrahydroisoquinolin-4-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 139468567) is cis-(1S,2S)-N-[8-amino-6-(8-hydroxy-5,6,7,8-tetrahydroisoquinolin-4-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[8-amino-6-(8-hydroxy-5,6,7,8-tetrahydroisoquinolin-4-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[8-amino-6-(8-hydroxy-5,6,7,8-tetrahydroisoquinolin-4-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide is N#C[C@H]1C[C@@H]1C(=O)Nc1cc2cc(-c3cncc4c3CCCC4O)nc(N)c2cn1.
What is the InChIKey of cis-(1S,2S)-N-[8-amino-6-(8-hydroxy-5,6,7,8-tetrahydroisoquinolin-4-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The InChIKey is BAEVNJVEVXUVDA-NDAWMTOCSA-N. The full InChI is InChI=1S/C22H20N6O2/c23-7-12-4-14(12)22(30)28-20-6-11-5-18(27-21(24)15(11)10-26-20)16-8-25-9-17-13(16)2-1-3-19(17)29/h5-6,8-10,12,14,19,29H,1-4H2,(H2,24,27)(H,26,28,30)/t12-,14+,19?/m1/s1.
What are the key properties of cis-(1S,2S)-N-[8-amino-6-(8-hydroxy-5,6,7,8-tetrahydroisoquinolin-4-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[8-amino-6-(8-hydroxy-5,6,7,8-tetrahydroisoquinolin-4-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 400.44 g/mol, XLogP of 2.74, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[8-amino-6-(8-hydroxy-5,6,7,8-tetrahydroisoquinolin-4-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 139468567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).