8-[[4-[(Z)-C-(2,2-dihydroxy-1,3-benzodioxol-4-yl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

C29H33N5O6 — CID 168962695

IUPAC8-[[4-[(Z)-C-(2,2-dihydroxy-1,3-benzodioxol-4-yl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCN(c1cc(=O)n(C)c2ccc(C#N)nc12)C1CCC(/C(=N/OC(C)(C)C)c2cccc3c2OC(O)(O)O3)CC1
InChIInChI=1S/C29H33N5O6/c1-28(2,3)40-32-25(20-7-6-8-23-27(20)39-29(36,37)38-23)17-9-12-19(13-10-17)33(4)22-15-24(35)34(5)21-14-11-18(16-30)31-26(21)22/h6-8,11,14-15,17,19,36-37H,9-10,12-13H2,1-5H3/b32-25-
InChIKeyCUYJWUHPGLWRDG-MKCFTUBBSA-N
MW547.61 g/mol
LogP3.39
Rot. Bonds5

About 8-[[4-[(Z)-C-(2,2-dihydroxy-1,3-benzodioxol-4-yl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

8-[[4-[(Z)-C-(2,2-dihydroxy-1,3-benzodioxol-4-yl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 168962695) has the molecular formula C29H33N5O6 and a molecular weight of 547.61 g/mol. Its IUPAC name is 8-[[4-[(Z)-C-(2,2-dihydroxy-1,3-benzodioxol-4-yl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

Compound Name8-[[4-[(Z)-C-(2,2-dihydroxy-1,3-benzodioxol-4-yl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
PubChem CID168962695
Molecular FormulaC29H33N5O6
Molecular Weight547.61 g/mol
Exact Mass547.24
IUPAC Name8-[[4-[(Z)-C-(2,2-dihydroxy-1,3-benzodioxol-4-yl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCN(c1cc(=O)n(C)c2ccc(C#N)nc12)C1CCC(/C(=N/OC(C)(C)C)c2cccc3c2OC(O)(O)O3)CC1
InChIInChI=1S/C29H33N5O6/c1-28(2,3)40-32-25(20-7-6-8-23-27(20)39-29(36,37)38-23)17-9-12-19(13-10-17)33(4)22-15-24(35)34(5)21-14-11-18(16-30)31-26(21)22/h6-8,11,14-15,17,19,36-37H,9-10,12-13H2,1-5H3/b32-25-
InChIKeyCUYJWUHPGLWRDG-MKCFTUBBSA-N
XLogP3.39
TPSA142.43 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.61
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-[(Z)-C-(2,2-dihydroxy-1,3-benzodioxol-4-yl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The IUPAC name of 8-[[4-[(Z)-C-(2,2-dihydroxy-1,3-benzodioxol-4-yl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 168962695) is 8-[[4-[(Z)-C-(2,2-dihydroxy-1,3-benzodioxol-4-yl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.
What is the SMILES notation for 8-[[4-[(Z)-C-(2,2-dihydroxy-1,3-benzodioxol-4-yl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The canonical SMILES for 8-[[4-[(Z)-C-(2,2-dihydroxy-1,3-benzodioxol-4-yl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is CN(c1cc(=O)n(C)c2ccc(C#N)nc12)C1CCC(/C(=N/OC(C)(C)C)c2cccc3c2OC(O)(O)O3)CC1.
What is the InChIKey of 8-[[4-[(Z)-C-(2,2-dihydroxy-1,3-benzodioxol-4-yl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The InChIKey is CUYJWUHPGLWRDG-MKCFTUBBSA-N. The full InChI is InChI=1S/C29H33N5O6/c1-28(2,3)40-32-25(20-7-6-8-23-27(20)39-29(36,37)38-23)17-9-12-19(13-10-17)33(4)22-15-24(35)34(5)21-14-11-18(16-30)31-26(21)22/h6-8,11,14-15,17,19,36-37H,9-10,12-13H2,1-5H3/b32-25-.
What are the key properties of 8-[[4-[(Z)-C-(2,2-dihydroxy-1,3-benzodioxol-4-yl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
8-[[4-[(Z)-C-(2,2-dihydroxy-1,3-benzodioxol-4-yl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 547.61 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-[(Z)-C-(2,2-dihydroxy-1,3-benzodioxol-4-yl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 168962695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).