prop-1-en-2-yl N-(5-bromo-4-morpholin-4-yl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C18H24BrN3O5 — CID 89063156

IUPACprop-1-en-2-yl N-(5-bromo-4-morpholin-4-yl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC=C(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(N2CCOCC2)c(Br)cn1
InChIInChI=1S/C18H24BrN3O5/c1-12(2)26-16(23)22(17(24)27-18(3,4)5)15-10-14(13(19)11-20-15)21-6-8-25-9-7-21/h10-11H,1,6-9H2,2-5H3
InChIKeyVOGQMUXIQXWTTN-UHFFFAOYSA-N
MW442.31 g/mol
LogP4.09
Rot. Bonds3

About prop-1-en-2-yl N-(5-bromo-4-morpholin-4-yl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

prop-1-en-2-yl N-(5-bromo-4-morpholin-4-yl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 89063156) has the molecular formula C18H24BrN3O5 and a molecular weight of 442.31 g/mol. Its IUPAC name is prop-1-en-2-yl N-(5-bromo-4-morpholin-4-yl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nameprop-1-en-2-yl N-(5-bromo-4-morpholin-4-yl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID89063156
Molecular FormulaC18H24BrN3O5
Molecular Weight442.31 g/mol
Exact Mass441.09
IUPAC Nameprop-1-en-2-yl N-(5-bromo-4-morpholin-4-yl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC=C(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(N2CCOCC2)c(Br)cn1
InChIInChI=1S/C18H24BrN3O5/c1-12(2)26-16(23)22(17(24)27-18(3,4)5)15-10-14(13(19)11-20-15)21-6-8-25-9-7-21/h10-11H,1,6-9H2,2-5H3
InChIKeyVOGQMUXIQXWTTN-UHFFFAOYSA-N
XLogP4.09
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

4-Boc-1-(5-bromo-2-pyridyl)piperazine
CID 11244775
5-Bromo-4-(morpholin-4-yl)pyridin-2-amine
CID 19903213
Di-tert-butyl (5-bromopyridin-2-yl)-2-imidodicarbonate
CID 18549621
Tert-butyl (5-fluoro-2-morpholinopyridin-4-yl)carbamate
CID 89546957
tert-butyl N-(3-fluoro-4-morpholin-4-yl-2-pyridinyl)carbamate
CID 162439942
tert-butyl N-[5-bromo-4-(difluoromethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 164754575
tert-butyl N-(5-bromo-4-fluoro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171650156
2-[4-(5-Bromopyridin-2-yl)piperazin-1-yl]ethyl acetate
CID 91886723
Carbamic acid, (5-bromo-2,4-pyridinediyl)bis-, diethyl ester
CID 12656260
2-(N-BOC-N-methylamino)-5-bromopyridine
CID 11196942
Tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl-methylamino]piperidine-1-carboxylate
CID 20829981
2-[N,N-Bis(tert-butoxycarbonyl)amino]-5-bromo-4-methylpyridine
CID 22036053

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl N-(5-bromo-4-morpholin-4-yl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of prop-1-en-2-yl N-(5-bromo-4-morpholin-4-yl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 89063156) is prop-1-en-2-yl N-(5-bromo-4-morpholin-4-yl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for prop-1-en-2-yl N-(5-bromo-4-morpholin-4-yl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for prop-1-en-2-yl N-(5-bromo-4-morpholin-4-yl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is C=C(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(N2CCOCC2)c(Br)cn1.
What is the InChIKey of prop-1-en-2-yl N-(5-bromo-4-morpholin-4-yl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is VOGQMUXIQXWTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN3O5/c1-12(2)26-16(23)22(17(24)27-18(3,4)5)15-10-14(13(19)11-20-15)21-6-8-25-9-7-21/h10-11H,1,6-9H2,2-5H3.
What are the key properties of prop-1-en-2-yl N-(5-bromo-4-morpholin-4-yl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
prop-1-en-2-yl N-(5-bromo-4-morpholin-4-yl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 442.31 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl N-(5-bromo-4-morpholin-4-yl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 89063156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).