cis-(1R,2R)-N-[8-amino-6-(6-methyl-1H-indazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

C22H18N6O — CID 135343321

IUPACcis-(1R,2R)-N-[8-amino-6-(6-methyl-1H-indazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCc1cc2[nH]ncc2cc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3C#N)cc2c1
InChIInChI=1S/C22H18N6O/c1-11-2-20-15(9-26-28-20)5-16(11)12-3-13-7-21(25-10-18(13)19(24)6-12)27-22(29)17-4-14(17)8-23/h2-3,5-7,9-10,14,17H,4,24H2,1H3,(H,26,28)(H,25,27,29)/t14-,17+/m0/s1
InChIKeyVIMMWXXJCIDVLY-WMLDXEAASA-N
MW382.43 g/mol
LogP3.77
Rot. Bonds3

About cis-(1R,2R)-N-[8-amino-6-(6-methyl-1H-indazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

cis-(1R,2R)-N-[8-amino-6-(6-methyl-1H-indazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 135343321) has the molecular formula C22H18N6O and a molecular weight of 382.43 g/mol. Its IUPAC name is cis-(1R,2R)-N-[8-amino-6-(6-methyl-1H-indazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-N-[8-amino-6-(6-methyl-1H-indazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
PubChem CID135343321
Molecular FormulaC22H18N6O
Molecular Weight382.43 g/mol
Exact Mass382.15
IUPAC Namecis-(1R,2R)-N-[8-amino-6-(6-methyl-1H-indazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCc1cc2[nH]ncc2cc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3C#N)cc2c1
InChIInChI=1S/C22H18N6O/c1-11-2-20-15(9-26-28-20)5-16(11)12-3-13-7-21(25-10-18(13)19(24)6-12)27-22(29)17-4-14(17)8-23/h2-3,5-7,9-10,14,17H,4,24H2,1H3,(H,26,28)(H,25,27,29)/t14-,17+/m0/s1
InChIKeyVIMMWXXJCIDVLY-WMLDXEAASA-N
XLogP3.77
TPSA120.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(1R,2R)-N-[8-amino-6-(6-methyl-1H-indazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-N-[8-amino-6-(6-methyl-1H-indazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 135343321) is cis-(1R,2R)-N-[8-amino-6-(6-methyl-1H-indazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-N-[8-amino-6-(6-methyl-1H-indazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-N-[8-amino-6-(6-methyl-1H-indazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is Cc1cc2[nH]ncc2cc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3C#N)cc2c1.
What is the InChIKey of cis-(1R,2R)-N-[8-amino-6-(6-methyl-1H-indazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The InChIKey is VIMMWXXJCIDVLY-WMLDXEAASA-N. The full InChI is InChI=1S/C22H18N6O/c1-11-2-20-15(9-26-28-20)5-16(11)12-3-13-7-21(25-10-18(13)19(24)6-12)27-22(29)17-4-14(17)8-23/h2-3,5-7,9-10,14,17H,4,24H2,1H3,(H,26,28)(H,25,27,29)/t14-,17+/m0/s1.
What are the key properties of cis-(1R,2R)-N-[8-amino-6-(6-methyl-1H-indazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
cis-(1R,2R)-N-[8-amino-6-(6-methyl-1H-indazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 382.43 g/mol, XLogP of 3.77, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-N-[8-amino-6-(6-methyl-1H-indazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 135343321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).