tert-butyl 4-[2-methyl-4-[2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]phenyl]piperazine-1-carboxylate

C31H39N5O4 — CID 126680327

IUPACtert-butyl 4-[2-methyl-4-[2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]phenyl]piperazine-1-carboxylate
SMILESCc1cc(-c2ccc3c(c2)OCc2nc(CN4CCOCC4)cn2-3)ccc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H39N5O4/c1-22-17-23(5-7-26(22)34-9-11-35(12-10-34)30(37)40-31(2,3)4)24-6-8-27-28(18-24)39-21-29-32-25(20-36(27)29)19-33-13-15-38-16-14-33/h5-8,17-18,20H,9-16,19,21H2,1-4H3
InChIKeyYTRIFDSGFQVPCQ-UHFFFAOYSA-N
MW545.68 g/mol
LogP4.63
Rot. Bonds4

About tert-butyl 4-[2-methyl-4-[2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-methyl-4-[2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]phenyl]piperazine-1-carboxylate (PubChem CID 126680327) has the molecular formula C31H39N5O4 and a molecular weight of 545.68 g/mol. Its IUPAC name is tert-butyl 4-[2-methyl-4-[2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-methyl-4-[2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]phenyl]piperazine-1-carboxylate
PubChem CID126680327
Molecular FormulaC31H39N5O4
Molecular Weight545.68 g/mol
Exact Mass545.30
IUPAC Nametert-butyl 4-[2-methyl-4-[2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]phenyl]piperazine-1-carboxylate
SMILESCc1cc(-c2ccc3c(c2)OCc2nc(CN4CCOCC4)cn2-3)ccc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H39N5O4/c1-22-17-23(5-7-26(22)34-9-11-35(12-10-34)30(37)40-31(2,3)4)24-6-8-27-28(18-24)39-21-29-32-25(20-36(27)29)19-33-13-15-38-16-14-33/h5-8,17-18,20H,9-16,19,21H2,1-4H3
InChIKeyYTRIFDSGFQVPCQ-UHFFFAOYSA-N
XLogP4.63
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.68
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[2-methyl-4-[2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]phenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-methyl-4-[2-(2-morpholin-4-ylethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]phenyl]piperazine-1-carboxylate
CID 126680537
tert-butyl 4-[5-[2-(piperidin-1-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 126678717
7-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-(2-morpholin-4-ylethyl)-4H-imidazo[2,1-c][1,4]benzoxazine
CID 126678759
2-[2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]-5-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 126679857
7-[3-(2-methyl-1,2,3,6-tetrahydropyridin-4-yl)phenyl]-2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazine
CID 126651046
tert-butyl 4-[4-(5-formylfuran-2-yl)-2-methylphenyl]piperazine-1-carboxylate
CID 169334378
tert-butyl 4-(2-methyl-3-morpholin-4-ylphenyl)piperazine-1-carboxylate
CID 24824159
tert-butyl 4-(4-methoxycarbonyl-2-methylphenyl)piperazine-1-carboxylate
CID 67048475
tert-butyl 4-[4-(2-chloro-6-morpholin-4-yl-4-pyridinyl)phenyl]piperazine-1-carboxylate
CID 86672044
tert-butyl 4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxylate
CID 86690166
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-[[6-(chloromethyl)-2-pyridinyl]methyl]piperazine-1-carboxylate
CID 58105228

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-methyl-4-[2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-methyl-4-[2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]phenyl]piperazine-1-carboxylate (CID 126680327) is tert-butyl 4-[2-methyl-4-[2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-methyl-4-[2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-methyl-4-[2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]phenyl]piperazine-1-carboxylate is Cc1cc(-c2ccc3c(c2)OCc2nc(CN4CCOCC4)cn2-3)ccc1N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-methyl-4-[2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is YTRIFDSGFQVPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O4/c1-22-17-23(5-7-26(22)34-9-11-35(12-10-34)30(37)40-31(2,3)4)24-6-8-27-28(18-24)39-21-29-32-25(20-36(27)29)19-33-13-15-38-16-14-33/h5-8,17-18,20H,9-16,19,21H2,1-4H3.
What are the key properties of tert-butyl 4-[2-methyl-4-[2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-methyl-4-[2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 545.68 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-methyl-4-[2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 126680327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).