tert-butyl 4-[3-[(4-methyl-2-oxo-1H-quinolin-6-yl)carbamoyl]-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate

C27H31N5O5 — CID 118694983

IUPACtert-butyl 4-[3-[(4-methyl-2-oxo-1H-quinolin-6-yl)carbamoyl]-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate
SMILESCc1cc(=O)[nH]c2ccc(NC(=O)c3cccnc3N3CCOC4CN(C(=O)OC(C)(C)C)CC43)cc12
InChIInChI=1S/C27H31N5O5/c1-16-12-23(33)30-20-8-7-17(13-19(16)20)29-25(34)18-6-5-9-28-24(18)32-10-11-36-22-15-31(14-21(22)32)26(35)37-27(2,3)4/h5-9,12-13,21-22H,10-11,14-15H2,1-4H3,(H,29,34)(H,30,33)
InChIKeyTUJPGPFVXPJAHY-UHFFFAOYSA-N
MW505.58 g/mol
LogP3.31
Rot. Bonds3

About tert-butyl 4-[3-[(4-methyl-2-oxo-1H-quinolin-6-yl)carbamoyl]-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate

tert-butyl 4-[3-[(4-methyl-2-oxo-1H-quinolin-6-yl)carbamoyl]-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate (PubChem CID 118694983) has the molecular formula C27H31N5O5 and a molecular weight of 505.58 g/mol. Its IUPAC name is tert-butyl 4-[3-[(4-methyl-2-oxo-1H-quinolin-6-yl)carbamoyl]-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(4-methyl-2-oxo-1H-quinolin-6-yl)carbamoyl]-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate
PubChem CID118694983
Molecular FormulaC27H31N5O5
Molecular Weight505.58 g/mol
Exact Mass505.23
IUPAC Nametert-butyl 4-[3-[(4-methyl-2-oxo-1H-quinolin-6-yl)carbamoyl]-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate
SMILESCc1cc(=O)[nH]c2ccc(NC(=O)c3cccnc3N3CCOC4CN(C(=O)OC(C)(C)C)CC43)cc12
InChIInChI=1S/C27H31N5O5/c1-16-12-23(33)30-20-8-7-17(13-19(16)20)29-25(34)18-6-5-9-28-24(18)32-10-11-36-22-15-31(14-21(22)32)26(35)37-27(2,3)4/h5-9,12-13,21-22H,10-11,14-15H2,1-4H3,(H,29,34)(H,30,33)
InChIKeyTUJPGPFVXPJAHY-UHFFFAOYSA-N
XLogP3.31
TPSA116.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[3-[(4-methyl-2-oxo-1H-quinolin-6-yl)carbamoyl]-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(4-methyl-2-oxo-1H-quinolin-6-yl)carbamoyl]-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(4-methyl-2-oxo-1H-quinolin-6-yl)carbamoyl]-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate (CID 118694983) is tert-butyl 4-[3-[(4-methyl-2-oxo-1H-quinolin-6-yl)carbamoyl]-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(4-methyl-2-oxo-1H-quinolin-6-yl)carbamoyl]-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(4-methyl-2-oxo-1H-quinolin-6-yl)carbamoyl]-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate is Cc1cc(=O)[nH]c2ccc(NC(=O)c3cccnc3N3CCOC4CN(C(=O)OC(C)(C)C)CC43)cc12.
What is the InChIKey of tert-butyl 4-[3-[(4-methyl-2-oxo-1H-quinolin-6-yl)carbamoyl]-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate?
The InChIKey is TUJPGPFVXPJAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O5/c1-16-12-23(33)30-20-8-7-17(13-19(16)20)29-25(34)18-6-5-9-28-24(18)32-10-11-36-22-15-31(14-21(22)32)26(35)37-27(2,3)4/h5-9,12-13,21-22H,10-11,14-15H2,1-4H3,(H,29,34)(H,30,33).
What are the key properties of tert-butyl 4-[3-[(4-methyl-2-oxo-1H-quinolin-6-yl)carbamoyl]-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate?
tert-butyl 4-[3-[(4-methyl-2-oxo-1H-quinolin-6-yl)carbamoyl]-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate has a molecular weight of 505.58 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(4-methyl-2-oxo-1H-quinolin-6-yl)carbamoyl]-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate is sourced from PubChem (CID 118694983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).