tert-butyl N-[1-(1-chloroethyl)-3,3-diethyl-2-oxopyrido[2,3-b][1,4]oxazin-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate

C27H36ClN3O6 — CID 138725738

IUPACtert-butyl N-[1-(1-chloroethyl)-3,3-diethyl-2-oxopyrido[2,3-b][1,4]oxazin-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate
SMILESCCC1(CC)Oc2nc(N(Cc3ccc(OC)cc3OC)C(=O)OC(C)(C)C)ccc2N(C(C)Cl)C1=O
InChIInChI=1S/C27H36ClN3O6/c1-9-27(10-2)24(32)31(17(3)28)20-13-14-22(29-23(20)36-27)30(25(33)37-26(4,5)6)16-18-11-12-19(34-7)15-21(18)35-8/h11-15,17H,9-10,16H2,1-8H3
InChIKeyCJCNPEKHCARTDP-UHFFFAOYSA-N
MW534.05 g/mol
LogP5.91
Rot. Bonds8

About tert-butyl N-[1-(1-chloroethyl)-3,3-diethyl-2-oxopyrido[2,3-b][1,4]oxazin-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate

tert-butyl N-[1-(1-chloroethyl)-3,3-diethyl-2-oxopyrido[2,3-b][1,4]oxazin-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate (PubChem CID 138725738) has the molecular formula C27H36ClN3O6 and a molecular weight of 534.05 g/mol. Its IUPAC name is tert-butyl N-[1-(1-chloroethyl)-3,3-diethyl-2-oxopyrido[2,3-b][1,4]oxazin-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(1-chloroethyl)-3,3-diethyl-2-oxopyrido[2,3-b][1,4]oxazin-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate
PubChem CID138725738
Molecular FormulaC27H36ClN3O6
Molecular Weight534.05 g/mol
Exact Mass533.23
IUPAC Nametert-butyl N-[1-(1-chloroethyl)-3,3-diethyl-2-oxopyrido[2,3-b][1,4]oxazin-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate
SMILESCCC1(CC)Oc2nc(N(Cc3ccc(OC)cc3OC)C(=O)OC(C)(C)C)ccc2N(C(C)Cl)C1=O
InChIInChI=1S/C27H36ClN3O6/c1-9-27(10-2)24(32)31(17(3)28)20-13-14-22(29-23(20)36-27)30(25(33)37-26(4,5)6)16-18-11-12-19(34-7)15-21(18)35-8/h11-15,17H,9-10,16H2,1-8H3
InChIKeyCJCNPEKHCARTDP-UHFFFAOYSA-N
XLogP5.91
TPSA90.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.05
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-formylpyridazin-3-yl)carbamate
CID 170412917
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CID 143306813
tert-butyl (2S,3S)-2-[(2,4-dimethoxyphenyl)methylamino]-3-methylpentanoate
CID 75449925
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CID 58180611
tert-butyl N-[1-(4-chlorophenyl)-3-methyl-2-oxo-4a,5-dihydro-4H-pyrido[3,2-d]pyrimidin-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate
CID 71003245
tert-butyl 4-[(2,4-dimethoxyphenyl)methyl-(3-ethoxy-3-oxopropanoyl)amino]benzoate
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tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-oxopentyl)carbamate
CID 88898761
tert-butyl (3S)-3-[(2,4-dimethoxyphenyl)methyl-hydroxyamino]pyrrolidine-1-carboxylate
CID 146278733
N-butan-2-yl-N-[(2,4-dimethoxyphenyl)methyl]butanamide
CID 71107072
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(1-chloroethyl)-3,3-diethyl-2-oxopyrido[2,3-b][1,4]oxazin-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[1-(1-chloroethyl)-3,3-diethyl-2-oxopyrido[2,3-b][1,4]oxazin-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate (CID 138725738) is tert-butyl N-[1-(1-chloroethyl)-3,3-diethyl-2-oxopyrido[2,3-b][1,4]oxazin-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(1-chloroethyl)-3,3-diethyl-2-oxopyrido[2,3-b][1,4]oxazin-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(1-chloroethyl)-3,3-diethyl-2-oxopyrido[2,3-b][1,4]oxazin-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate is CCC1(CC)Oc2nc(N(Cc3ccc(OC)cc3OC)C(=O)OC(C)(C)C)ccc2N(C(C)Cl)C1=O.
What is the InChIKey of tert-butyl N-[1-(1-chloroethyl)-3,3-diethyl-2-oxopyrido[2,3-b][1,4]oxazin-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate?
The InChIKey is CJCNPEKHCARTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3O6/c1-9-27(10-2)24(32)31(17(3)28)20-13-14-22(29-23(20)36-27)30(25(33)37-26(4,5)6)16-18-11-12-19(34-7)15-21(18)35-8/h11-15,17H,9-10,16H2,1-8H3.
What are the key properties of tert-butyl N-[1-(1-chloroethyl)-3,3-diethyl-2-oxopyrido[2,3-b][1,4]oxazin-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate?
tert-butyl N-[1-(1-chloroethyl)-3,3-diethyl-2-oxopyrido[2,3-b][1,4]oxazin-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate has a molecular weight of 534.05 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(1-chloroethyl)-3,3-diethyl-2-oxopyrido[2,3-b][1,4]oxazin-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate is sourced from PubChem (CID 138725738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).