tert-butyl (2S)-1-[4-[2-methylimino-1-(2-methylpropanoyl)-4-pyridinyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carbonyl]pyrrolidine-2-carboxylate

C27H35N5O5 — CID 166886529

IUPACtert-butyl (2S)-1-[4-[2-methylimino-1-(2-methylpropanoyl)-4-pyridinyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carbonyl]pyrrolidine-2-carboxylate
SMILESC/N=c1\cc(N2CCOc3cc(C(=O)N4CCC[C@H]4C(=O)OC(C)(C)C)cnc32)ccn1C(=O)C(C)C
InChIInChI=1S/C27H35N5O5/c1-17(2)24(33)32-11-9-19(15-22(32)28-6)30-12-13-36-21-14-18(16-29-23(21)30)25(34)31-10-7-8-20(31)26(35)37-27(3,4)5/h9,11,14-17,20H,7-8,10,12-13H2,1-6H3/b28-22+/t20-/m0/s1
InChIKeyQFCWNDPOFWNYGJ-OJXDBOMFSA-N
MW509.61 g/mol
LogP3.19
Rot. Bonds4

About tert-butyl (2S)-1-[4-[2-methylimino-1-(2-methylpropanoyl)-4-pyridinyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carbonyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[4-[2-methylimino-1-(2-methylpropanoyl)-4-pyridinyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 166886529) has the molecular formula C27H35N5O5 and a molecular weight of 509.61 g/mol. Its IUPAC name is tert-butyl (2S)-1-[4-[2-methylimino-1-(2-methylpropanoyl)-4-pyridinyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[4-[2-methylimino-1-(2-methylpropanoyl)-4-pyridinyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carbonyl]pyrrolidine-2-carboxylate
PubChem CID166886529
Molecular FormulaC27H35N5O5
Molecular Weight509.61 g/mol
Exact Mass509.26
IUPAC Nametert-butyl (2S)-1-[4-[2-methylimino-1-(2-methylpropanoyl)-4-pyridinyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carbonyl]pyrrolidine-2-carboxylate
SMILESC/N=c1\cc(N2CCOc3cc(C(=O)N4CCC[C@H]4C(=O)OC(C)(C)C)cnc32)ccn1C(=O)C(C)C
InChIInChI=1S/C27H35N5O5/c1-17(2)24(33)32-11-9-19(15-22(32)28-6)30-12-13-36-21-14-18(16-29-23(21)30)25(34)31-10-7-8-20(31)26(35)37-27(3,4)5/h9,11,14-17,20H,7-8,10,12-13H2,1-6H3/b28-22+/t20-/m0/s1
InChIKeyQFCWNDPOFWNYGJ-OJXDBOMFSA-N
XLogP3.19
TPSA106.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2S)-1-[4-[2-methylimino-1-(2-methylpropanoyl)-4-pyridinyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carbonyl]pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[4-[2-methylimino-1-(2-methylpropanoyl)-4-pyridinyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[4-[2-methylimino-1-(2-methylpropanoyl)-4-pyridinyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carbonyl]pyrrolidine-2-carboxylate (CID 166886529) is tert-butyl (2S)-1-[4-[2-methylimino-1-(2-methylpropanoyl)-4-pyridinyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[4-[2-methylimino-1-(2-methylpropanoyl)-4-pyridinyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[4-[2-methylimino-1-(2-methylpropanoyl)-4-pyridinyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carbonyl]pyrrolidine-2-carboxylate is C/N=c1\cc(N2CCOc3cc(C(=O)N4CCC[C@H]4C(=O)OC(C)(C)C)cnc32)ccn1C(=O)C(C)C.
What is the InChIKey of tert-butyl (2S)-1-[4-[2-methylimino-1-(2-methylpropanoyl)-4-pyridinyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is QFCWNDPOFWNYGJ-OJXDBOMFSA-N. The full InChI is InChI=1S/C27H35N5O5/c1-17(2)24(33)32-11-9-19(15-22(32)28-6)30-12-13-36-21-14-18(16-29-23(21)30)25(34)31-10-7-8-20(31)26(35)37-27(3,4)5/h9,11,14-17,20H,7-8,10,12-13H2,1-6H3/b28-22+/t20-/m0/s1.
What are the key properties of tert-butyl (2S)-1-[4-[2-methylimino-1-(2-methylpropanoyl)-4-pyridinyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carbonyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[4-[2-methylimino-1-(2-methylpropanoyl)-4-pyridinyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 509.61 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[4-[2-methylimino-1-(2-methylpropanoyl)-4-pyridinyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 166886529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).