tert-butyl 4-[3-(1-hydroxyethyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-1,4-diazepane-1-carboxylate

C20H27N3O5 — CID 123980748

IUPACtert-butyl 4-[3-(1-hydroxyethyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-1,4-diazepane-1-carboxylate
SMILESCC(O)c1cc2ccc(N3CCCN(C(=O)OC(C)(C)C)CC3)nc2oc1=O
InChIInChI=1S/C20H27N3O5/c1-13(24)15-12-14-6-7-16(21-17(14)27-18(15)25)22-8-5-9-23(11-10-22)19(26)28-20(2,3)4/h6-7,12-13,24H,5,8-11H2,1-4H3
InChIKeyGPPYLDLGAWKBAH-UHFFFAOYSA-N
MW389.45 g/mol
LogP2.69
Rot. Bonds2

About tert-butyl 4-[3-(1-hydroxyethyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[3-(1-hydroxyethyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-1,4-diazepane-1-carboxylate (PubChem CID 123980748) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is tert-butyl 4-[3-(1-hydroxyethyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(1-hydroxyethyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-1,4-diazepane-1-carboxylate
PubChem CID123980748
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Nametert-butyl 4-[3-(1-hydroxyethyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-1,4-diazepane-1-carboxylate
SMILESCC(O)c1cc2ccc(N3CCCN(C(=O)OC(C)(C)C)CC3)nc2oc1=O
InChIInChI=1S/C20H27N3O5/c1-13(24)15-12-14-6-7-16(21-17(14)27-18(15)25)22-8-5-9-23(11-10-22)19(26)28-20(2,3)4/h6-7,12-13,24H,5,8-11H2,1-4H3
InChIKeyGPPYLDLGAWKBAH-UHFFFAOYSA-N
XLogP2.69
TPSA96.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[3-(1-hydroxyethyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-1,4-diazepane-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(5-amino-6-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 93206779
tert-butyl 4-(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 166460288
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 2771843
tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate
CID 90317962
tert-butyl 4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478457
tert-butyl 4-[4-(aminomethyl)-6-methyl-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 104969562
tert-butyl 4-(4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,4-diazepane-1-carboxylate
CID 171130199
tert-butyl 4-(6-methoxypyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 171997599
tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103694307
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
tert-butyl 4-(4-cyano-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 75365577

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(1-hydroxyethyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(1-hydroxyethyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-1,4-diazepane-1-carboxylate (CID 123980748) is tert-butyl 4-[3-(1-hydroxyethyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(1-hydroxyethyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(1-hydroxyethyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-1,4-diazepane-1-carboxylate is CC(O)c1cc2ccc(N3CCCN(C(=O)OC(C)(C)C)CC3)nc2oc1=O.
What is the InChIKey of tert-butyl 4-[3-(1-hydroxyethyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-1,4-diazepane-1-carboxylate?
The InChIKey is GPPYLDLGAWKBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-13(24)15-12-14-6-7-16(21-17(14)27-18(15)25)22-8-5-9-23(11-10-22)19(26)28-20(2,3)4/h6-7,12-13,24H,5,8-11H2,1-4H3.
What are the key properties of tert-butyl 4-[3-(1-hydroxyethyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[3-(1-hydroxyethyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-1,4-diazepane-1-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(1-hydroxyethyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 123980748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).