tert-butyl 8-[[(3S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-3-methylpiperazin-1-yl]methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate

C29H34N6O4 — CID 170044355

IUPACtert-butyl 8-[[(3S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-3-methylpiperazin-1-yl]methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESC[C@H]1CN(Cc2cccc3c2OCCN3C(=O)OC(C)(C)C)CCN1c1cc(=O)n(C)c2ccc(C#N)nc12
InChIInChI=1S/C29H34N6O4/c1-19-17-33(11-12-34(19)24-15-25(36)32(5)22-10-9-21(16-30)31-26(22)24)18-20-7-6-8-23-27(20)38-14-13-35(23)28(37)39-29(2,3)4/h6-10,15,19H,11-14,17-18H2,1-5H3/t19-/m0/s1
InChIKeyJTFQMMUBBKBCOF-IBGZPJMESA-N
MW530.63 g/mol
LogP3.65
Rot. Bonds3

About tert-butyl 8-[[(3S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-3-methylpiperazin-1-yl]methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate

tert-butyl 8-[[(3S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-3-methylpiperazin-1-yl]methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate (PubChem CID 170044355) has the molecular formula C29H34N6O4 and a molecular weight of 530.63 g/mol. Its IUPAC name is tert-butyl 8-[[(3S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-3-methylpiperazin-1-yl]methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[[(3S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-3-methylpiperazin-1-yl]methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
PubChem CID170044355
Molecular FormulaC29H34N6O4
Molecular Weight530.63 g/mol
Exact Mass530.26
IUPAC Nametert-butyl 8-[[(3S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-3-methylpiperazin-1-yl]methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESC[C@H]1CN(Cc2cccc3c2OCCN3C(=O)OC(C)(C)C)CCN1c1cc(=O)n(C)c2ccc(C#N)nc12
InChIInChI=1S/C29H34N6O4/c1-19-17-33(11-12-34(19)24-15-25(36)32(5)22-10-9-21(16-30)31-26(22)24)18-20-7-6-8-23-27(20)38-14-13-35(23)28(37)39-29(2,3)4/h6-10,15,19H,11-14,17-18H2,1-5H3/t19-/m0/s1
InChIKeyJTFQMMUBBKBCOF-IBGZPJMESA-N
XLogP3.65
TPSA103.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 8-[[(3S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-3-methylpiperazin-1-yl]methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 175545907
8-[(2S)-4-[(2,4-difluorophenyl)methyl]-2-ethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146529606
8-[(2S)-4-[1-(2,6-difluorophenyl)ethyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 163448940
2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl 2-[2-[(2R,5S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]-4-fluorophenyl]acetate
CID 165147305
8-[(2R,4S,5R)-5-ethyl-4-hydroxy-2-methylpiperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 156527031
8-[(2S)-4-[(2,4-difluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 169079814
8-[(2S)-2-ethyl-4-[(3,4,5-trifluorophenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146529846
8-[(2S,5R)-2,5-dimethyl-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466461
8-[(2S,5R)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466073
8-[(2S,5S)-4-[1-[4-(2-hydroxy-2-methylpropoxy)phenyl]propyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 175933191
8-[(2S,5R)-5-ethyl-4-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146530601
8-[(2S)-4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146529407

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[[(3S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-3-methylpiperazin-1-yl]methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The IUPAC name of tert-butyl 8-[[(3S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-3-methylpiperazin-1-yl]methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate (CID 170044355) is tert-butyl 8-[[(3S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-3-methylpiperazin-1-yl]methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate.
What is the SMILES notation for tert-butyl 8-[[(3S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-3-methylpiperazin-1-yl]methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The canonical SMILES for tert-butyl 8-[[(3S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-3-methylpiperazin-1-yl]methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate is C[C@H]1CN(Cc2cccc3c2OCCN3C(=O)OC(C)(C)C)CCN1c1cc(=O)n(C)c2ccc(C#N)nc12.
What is the InChIKey of tert-butyl 8-[[(3S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-3-methylpiperazin-1-yl]methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The InChIKey is JTFQMMUBBKBCOF-IBGZPJMESA-N. The full InChI is InChI=1S/C29H34N6O4/c1-19-17-33(11-12-34(19)24-15-25(36)32(5)22-10-9-21(16-30)31-26(22)24)18-20-7-6-8-23-27(20)38-14-13-35(23)28(37)39-29(2,3)4/h6-10,15,19H,11-14,17-18H2,1-5H3/t19-/m0/s1.
What are the key properties of tert-butyl 8-[[(3S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-3-methylpiperazin-1-yl]methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
tert-butyl 8-[[(3S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-3-methylpiperazin-1-yl]methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate has a molecular weight of 530.63 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[[(3S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-3-methylpiperazin-1-yl]methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate is sourced from PubChem (CID 170044355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).