tert-butyl 4-[5-[2-(piperidin-1-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]-2-pyridinyl]piperazine-1-carboxylate

C30H38N6O3 — CID 126678717

IUPACtert-butyl 4-[5-[2-(piperidin-1-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccc4c(c3)OCc3nc(CN5CCCCC5)cn3-4)cn2)CC1
InChIInChI=1S/C30H38N6O3/c1-30(2,3)39-29(37)35-15-13-34(14-16-35)27-10-8-23(18-31-27)22-7-9-25-26(17-22)38-21-28-32-24(20-36(25)28)19-33-11-5-4-6-12-33/h7-10,17-18,20H,4-6,11-16,19,21H2,1-3H3
InChIKeyKKDGLXFCLYCSHP-UHFFFAOYSA-N
MW530.67 g/mol
LogP4.87
Rot. Bonds4

About tert-butyl 4-[5-[2-(piperidin-1-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-[2-(piperidin-1-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 126678717) has the molecular formula C30H38N6O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is tert-butyl 4-[5-[2-(piperidin-1-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[2-(piperidin-1-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID126678717
Molecular FormulaC30H38N6O3
Molecular Weight530.67 g/mol
Exact Mass530.30
IUPAC Nametert-butyl 4-[5-[2-(piperidin-1-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccc4c(c3)OCc3nc(CN5CCCCC5)cn3-4)cn2)CC1
InChIInChI=1S/C30H38N6O3/c1-30(2,3)39-29(37)35-15-13-34(14-16-35)27-10-8-23(18-31-27)22-7-9-25-26(17-22)38-21-28-32-24(20-36(25)28)19-33-11-5-4-6-12-33/h7-10,17-18,20H,4-6,11-16,19,21H2,1-3H3
InChIKeyKKDGLXFCLYCSHP-UHFFFAOYSA-N
XLogP4.87
TPSA75.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[5-[2-(piperidin-1-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]-2-pyridinyl]piperazine-1-carboxylate with MolForge

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Related Compounds

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
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
7-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-(morpholin-4-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazine
CID 126651489
tert-butyl 4-[5-[3-fluoro-4-(methylamino)phenyl]-2-pyridinyl]piperazine-1-carboxylate
CID 144646161
tert-butyl 4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478457
tert-butyl 4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxylate
CID 86690166
tert-butyl 4-[5-(3-cyano-1H-indol-6-yl)-2-pyridinyl]piperazine-1-carboxylate;ethane
CID 164553944
tert-butyl 4-[5-[(Z)-hydroxyiminomethyl]-2-pyridinyl]piperazine-1-carboxylate
CID 124502961
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 2771843
tert-butyl 4-(5-formyl-2-pyridinyl)piperazine-1-carboxylate;hydrochloride
CID 175531305
tert-butyl 4-[5-(6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 144859144
tert-butyl 4-[5-(1-butan-2-yl-3,4-dimethylindol-6-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 130286703

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[2-(piperidin-1-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 4-[5-[2-(piperidin-1-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[2-(piperidin-1-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[2-(piperidin-1-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccc4c(c3)OCc3nc(CN5CCCCC5)cn3-4)cn2)CC1.
What is the InChIKey of tert-butyl 4-[5-[2-(piperidin-1-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is KKDGLXFCLYCSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O3/c1-30(2,3)39-29(37)35-15-13-34(14-16-35)27-10-8-23(18-31-27)22-7-9-25-26(17-22)38-21-28-32-24(20-36(25)28)19-33-11-5-4-6-12-33/h7-10,17-18,20H,4-6,11-16,19,21H2,1-3H3.
What are the key properties of tert-butyl 4-[5-[2-(piperidin-1-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[5-[2-(piperidin-1-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 530.67 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[2-(piperidin-1-ylmethyl)-4H-imidazo[2,1-c][1,4]benzoxazin-7-yl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 126678717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).