(2S)-N'-[bis(3-cyclopropylphenyl)methyl]-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)-N'-methylpropanehydrazide

C31H32N4O5 — CID 162758715

IUPAC(2S)-N'-[bis(3-cyclopropylphenyl)methyl]-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)-N'-methylpropanehydrazide
SMILESCOc1ccnc2c(=O)n([C@@H](C)C(=O)NN(C)C(c3cccc(C4CC4)c3)c3cccc(C4CC4)c3)c(=O)oc12
InChIInChI=1S/C31H32N4O5/c1-18(35-30(37)26-28(40-31(35)38)25(39-3)14-15-32-26)29(36)33-34(2)27(23-8-4-6-21(16-23)19-10-11-19)24-9-5-7-22(17-24)20-12-13-20/h4-9,14-20,27H,10-13H2,1-3H3,(H,33,36)/t18-/m0/s1
InChIKeyUQHDIJFWHHFDHZ-SFHVURJKSA-N
MW540.62 g/mol
LogP4.43
Rot. Bonds9

About (2S)-N'-[bis(3-cyclopropylphenyl)methyl]-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)-N'-methylpropanehydrazide

(2S)-N'-[bis(3-cyclopropylphenyl)methyl]-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)-N'-methylpropanehydrazide (PubChem CID 162758715) has the molecular formula C31H32N4O5 and a molecular weight of 540.62 g/mol. Its IUPAC name is (2S)-N'-[bis(3-cyclopropylphenyl)methyl]-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)-N'-methylpropanehydrazide.

Molecular Properties

Compound Name(2S)-N'-[bis(3-cyclopropylphenyl)methyl]-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)-N'-methylpropanehydrazide
PubChem CID162758715
Molecular FormulaC31H32N4O5
Molecular Weight540.62 g/mol
Exact Mass540.24
IUPAC Name(2S)-N'-[bis(3-cyclopropylphenyl)methyl]-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)-N'-methylpropanehydrazide
SMILESCOc1ccnc2c(=O)n([C@@H](C)C(=O)NN(C)C(c3cccc(C4CC4)c3)c3cccc(C4CC4)c3)c(=O)oc12
InChIInChI=1S/C31H32N4O5/c1-18(35-30(37)26-28(40-31(35)38)25(39-3)14-15-32-26)29(36)33-34(2)27(23-8-4-6-21(16-23)19-10-11-19)24-9-5-7-22(17-24)20-12-13-20/h4-9,14-20,27H,10-13H2,1-3H3,(H,33,36)/t18-/m0/s1
InChIKeyUQHDIJFWHHFDHZ-SFHVURJKSA-N
XLogP4.43
TPSA106.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N'-[bis(3-cyclopropylphenyl)methyl]-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)-N'-methylpropanehydrazide?
The IUPAC name of (2S)-N'-[bis(3-cyclopropylphenyl)methyl]-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)-N'-methylpropanehydrazide (CID 162758715) is (2S)-N'-[bis(3-cyclopropylphenyl)methyl]-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)-N'-methylpropanehydrazide.
What is the SMILES notation for (2S)-N'-[bis(3-cyclopropylphenyl)methyl]-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)-N'-methylpropanehydrazide?
The canonical SMILES for (2S)-N'-[bis(3-cyclopropylphenyl)methyl]-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)-N'-methylpropanehydrazide is COc1ccnc2c(=O)n([C@@H](C)C(=O)NN(C)C(c3cccc(C4CC4)c3)c3cccc(C4CC4)c3)c(=O)oc12.
What is the InChIKey of (2S)-N'-[bis(3-cyclopropylphenyl)methyl]-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)-N'-methylpropanehydrazide?
The InChIKey is UQHDIJFWHHFDHZ-SFHVURJKSA-N. The full InChI is InChI=1S/C31H32N4O5/c1-18(35-30(37)26-28(40-31(35)38)25(39-3)14-15-32-26)29(36)33-34(2)27(23-8-4-6-21(16-23)19-10-11-19)24-9-5-7-22(17-24)20-12-13-20/h4-9,14-20,27H,10-13H2,1-3H3,(H,33,36)/t18-/m0/s1.
What are the key properties of (2S)-N'-[bis(3-cyclopropylphenyl)methyl]-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)-N'-methylpropanehydrazide?
(2S)-N'-[bis(3-cyclopropylphenyl)methyl]-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)-N'-methylpropanehydrazide has a molecular weight of 540.62 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-[bis(3-cyclopropylphenyl)methyl]-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)-N'-methylpropanehydrazide is sourced from PubChem (CID 162758715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).