N-[(2R,7R)-4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-14-yl]-5-cyanopyridine-2-carboxamide

C22H22N6O4S — CID 90308634

IUPACN-[(2R,7R)-4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-14-yl]-5-cyanopyridine-2-carboxamide
SMILESC[C@]12N=C(N)C3(CCC3)S(=O)(=O)[C@@H]1CCOc1ncc(NC(=O)c3ccc(C#N)cn3)cc12
InChIInChI=1S/C22H22N6O4S/c1-21-15-9-14(27-18(29)16-4-3-13(10-23)11-25-16)12-26-19(15)32-8-5-17(21)33(30,31)22(6-2-7-22)20(24)28-21/h3-4,9,11-12,17H,2,5-8H2,1H3,(H2,24,28)(H,27,29)/t17-,21-/m1/s1
InChIKeyJDBKXMXHMMUAIM-DYESRHJHSA-N
MW466.52 g/mol
LogP1.68
Rot. Bonds2

About N-[(2R,7R)-4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-14-yl]-5-cyanopyridine-2-carboxamide

N-[(2R,7R)-4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-14-yl]-5-cyanopyridine-2-carboxamide (PubChem CID 90308634) has the molecular formula C22H22N6O4S and a molecular weight of 466.52 g/mol. Its IUPAC name is N-[(2R,7R)-4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-14-yl]-5-cyanopyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2R,7R)-4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-14-yl]-5-cyanopyridine-2-carboxamide
PubChem CID90308634
Molecular FormulaC22H22N6O4S
Molecular Weight466.52 g/mol
Exact Mass466.14
IUPAC NameN-[(2R,7R)-4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-14-yl]-5-cyanopyridine-2-carboxamide
SMILESC[C@]12N=C(N)C3(CCC3)S(=O)(=O)[C@@H]1CCOc1ncc(NC(=O)c3ccc(C#N)cn3)cc12
InChIInChI=1S/C22H22N6O4S/c1-21-15-9-14(27-18(29)16-4-3-13(10-23)11-25-16)12-26-19(15)32-8-5-17(21)33(30,31)22(6-2-7-22)20(24)28-21/h3-4,9,11-12,17H,2,5-8H2,1H3,(H2,24,28)(H,27,29)/t17-,21-/m1/s1
InChIKeyJDBKXMXHMMUAIM-DYESRHJHSA-N
XLogP1.68
TPSA160.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(2R,7R)-4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-14-yl]-5-cyanopyridine-2-carboxamide with MolForge

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Related Compounds

N-[(4aR,11bR)-2-amino-4,4-dihydroxy-3,11b-dimethyl-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-5-cyanopyridine-2-carboxamide
CID 130365603
N-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 126583860
tert-butyl N-[(2R,7R)-14-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-4-yl]carbamate
CID 90307375
N-[(4aR,11bR)-2-amino-4,4-dihydroxy-3,3,11b-trimethyl-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide
CID 121266556
N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 72548198
N-[3-(2-amino-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]oxazin-7a-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 53251674
[(2R,7S)-14-bromo-2,5,5-trimethyl-6,6-dioxo-10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-yl]carbamic acid
CID 121266666
N-[3-[(6S,7R)-9-amino-6-fluoro-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide
CID 86715840
N-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 118190070
5-cyano-N-quinolin-3-ylpyridine-2-carboxamide
CID 63719125
N-(2-amino-3'-chloro-1'-fluorospiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl)-5-cyanopyridine-2-carboxamide
CID 78104889
N-[3-[(4R,5R,6S)-2-amino-6-(1,1-difluoroethyl)-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 118440825

Frequently Asked Questions

What is the IUPAC name of N-[(2R,7R)-4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-14-yl]-5-cyanopyridine-2-carboxamide?
The IUPAC name of N-[(2R,7R)-4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-14-yl]-5-cyanopyridine-2-carboxamide (CID 90308634) is N-[(2R,7R)-4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-14-yl]-5-cyanopyridine-2-carboxamide.
What is the SMILES notation for N-[(2R,7R)-4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-14-yl]-5-cyanopyridine-2-carboxamide?
The canonical SMILES for N-[(2R,7R)-4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-14-yl]-5-cyanopyridine-2-carboxamide is C[C@]12N=C(N)C3(CCC3)S(=O)(=O)[C@@H]1CCOc1ncc(NC(=O)c3ccc(C#N)cn3)cc12.
What is the InChIKey of N-[(2R,7R)-4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-14-yl]-5-cyanopyridine-2-carboxamide?
The InChIKey is JDBKXMXHMMUAIM-DYESRHJHSA-N. The full InChI is InChI=1S/C22H22N6O4S/c1-21-15-9-14(27-18(29)16-4-3-13(10-23)11-25-16)12-26-19(15)32-8-5-17(21)33(30,31)22(6-2-7-22)20(24)28-21/h3-4,9,11-12,17H,2,5-8H2,1H3,(H2,24,28)(H,27,29)/t17-,21-/m1/s1.
What are the key properties of N-[(2R,7R)-4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-14-yl]-5-cyanopyridine-2-carboxamide?
N-[(2R,7R)-4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-14-yl]-5-cyanopyridine-2-carboxamide has a molecular weight of 466.52 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,7R)-4-amino-2-methyl-6,6-dioxospiro[10-oxa-6λ6-thia-3,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraene-5,1'-cyclobutane]-14-yl]-5-cyanopyridine-2-carboxamide is sourced from PubChem (CID 90308634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).