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

C22H18N6O3 — CID 139468596

IUPACcis-(1S,2S)-N-[8-amino-6-(3-hydroxy-6-methyl-2-oxo-1,3-dihydroindol-5-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCc1cc2c(cc1-c1cc3cc(NC(=O)[C@H]4C[C@@H]4C#N)ncc3c(N)n1)C(O)C(=O)N2
InChIInChI=1S/C22H18N6O3/c1-9-2-16-14(19(29)22(31)27-16)6-12(9)17-4-10-5-18(25-8-15(10)20(24)26-17)28-21(30)13-3-11(13)7-23/h2,4-6,8,11,13,19,29H,3H2,1H3,(H2,24,26)(H,27,31)(H,25,28,30)/t11-,13+,19?/m1/s1
InChIKeyQQHRWTIORHEZHD-MNXWYLGXSA-N
MW414.43 g/mol
LogP2.27
Rot. Bonds3

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

cis-(1S,2S)-N-[8-amino-6-(3-hydroxy-6-methyl-2-oxo-1,3-dihydroindol-5-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 139468596) has the molecular formula C22H18N6O3 and a molecular weight of 414.43 g/mol. Its IUPAC name is cis-(1S,2S)-N-[8-amino-6-(3-hydroxy-6-methyl-2-oxo-1,3-dihydroindol-5-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[8-amino-6-(3-hydroxy-6-methyl-2-oxo-1,3-dihydroindol-5-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide
PubChem CID139468596
Molecular FormulaC22H18N6O3
Molecular Weight414.43 g/mol
Exact Mass414.14
IUPAC Namecis-(1S,2S)-N-[8-amino-6-(3-hydroxy-6-methyl-2-oxo-1,3-dihydroindol-5-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCc1cc2c(cc1-c1cc3cc(NC(=O)[C@H]4C[C@@H]4C#N)ncc3c(N)n1)C(O)C(=O)N2
InChIInChI=1S/C22H18N6O3/c1-9-2-16-14(19(29)22(31)27-16)6-12(9)17-4-10-5-18(25-8-15(10)20(24)26-17)28-21(30)13-3-11(13)7-23/h2,4-6,8,11,13,19,29H,3H2,1H3,(H2,24,26)(H,27,31)(H,25,28,30)/t11-,13+,19?/m1/s1
InChIKeyQQHRWTIORHEZHD-MNXWYLGXSA-N
XLogP2.27
TPSA154.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-(7-(5-(hydroxymethyl)-2-methylpyridin-3-yl)isoquinolin-3-yl)cyclopropanecarboxamide
CID 67974857
cis-N-(8-amino-6-(4-ethyl-6-(hydroxymethyl)pyridin-3-yl)isoquinolin-3-yl)-2-fluorocyclopropane-1-carboxamide
CID 135343508
(1R)-N-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 156421669
N-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342730
trans-N-[8-amino-7-(hydroxymethyl)-6-(4-methyl-3-pyridyl)-3-isoquinolyl]-2-cyano-cyclopropane-1-carboxamide
CID 135342864
trans-N-(8-amino-6-(8-hydroxy-5,6,7,8-tetrahydroisoquinolin-4-yl)-2,7-naphthyridin-3-yl)-2-cyanocyclopropane-1-carboxamide
CID 139468567
(+-)-trans-N-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridyl]-3-isoquinolyl]-2-cyano-cyclopropanecarboxamide
CID 140921478
(1S,2R)-N-(8-amino-6-((S)-1-hydroxy-1,5-dimethyl-2,3-dihydro-1H-inden-4-yl)-2,7-naphthyridin-3-yl)-2-(cyanomethyl)cyclopropane-1-carboxamide
CID 135345374
N-[8-amino-6-[4-ethyl-6-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 135343433
cis-(1R,2R)-N-[8-amino-6-[4-ethyl-6-(hydroxymethyl)-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 140921722
(1R)-N-[6-cyano-7-[6-[(1S)-1-hydroxypropyl]-4-methyl-3-pyridinyl]isoquinolin-3-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 171555188
(1R)-N-[6-cyano-7-[6-(1-hydroxypropyl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 171555458

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[8-amino-6-(3-hydroxy-6-methyl-2-oxo-1,3-dihydroindol-5-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[8-amino-6-(3-hydroxy-6-methyl-2-oxo-1,3-dihydroindol-5-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 139468596) is cis-(1S,2S)-N-[8-amino-6-(3-hydroxy-6-methyl-2-oxo-1,3-dihydroindol-5-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[8-amino-6-(3-hydroxy-6-methyl-2-oxo-1,3-dihydroindol-5-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[8-amino-6-(3-hydroxy-6-methyl-2-oxo-1,3-dihydroindol-5-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide is Cc1cc2c(cc1-c1cc3cc(NC(=O)[C@H]4C[C@@H]4C#N)ncc3c(N)n1)C(O)C(=O)N2.
What is the InChIKey of cis-(1S,2S)-N-[8-amino-6-(3-hydroxy-6-methyl-2-oxo-1,3-dihydroindol-5-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The InChIKey is QQHRWTIORHEZHD-MNXWYLGXSA-N. The full InChI is InChI=1S/C22H18N6O3/c1-9-2-16-14(19(29)22(31)27-16)6-12(9)17-4-10-5-18(25-8-15(10)20(24)26-17)28-21(30)13-3-11(13)7-23/h2,4-6,8,11,13,19,29H,3H2,1H3,(H2,24,26)(H,27,31)(H,25,28,30)/t11-,13+,19?/m1/s1.
What are the key properties of cis-(1S,2S)-N-[8-amino-6-(3-hydroxy-6-methyl-2-oxo-1,3-dihydroindol-5-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[8-amino-6-(3-hydroxy-6-methyl-2-oxo-1,3-dihydroindol-5-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 414.43 g/mol, XLogP of 2.27, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[8-amino-6-(3-hydroxy-6-methyl-2-oxo-1,3-dihydroindol-5-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 139468596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).