[7-[[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-4-yl]methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl] 4-(4-methoxyphenyl)piperazine-1-carboxylate

C30H44N6O6 — CID 129303173

IUPAC[7-[[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-4-yl]methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl] 4-(4-methoxyphenyl)piperazine-1-carboxylate
SMILESC=C(OC(C)(C)C)N1CCC(CN2CCN3C(=O)N(OC(=O)N4CCN(c5ccc(OC)cc5)CC4)C(=O)C3C2)CC1
InChIInChI=1S/C30H44N6O6/c1-22(41-30(2,3)4)32-12-10-23(11-13-32)20-31-14-19-35-26(21-31)27(37)36(28(35)38)42-29(39)34-17-15-33(16-18-34)24-6-8-25(40-5)9-7-24/h6-9,23,26H,1,10-21H2,2-5H3
InChIKeyRTMTYGCBELQELO-UHFFFAOYSA-N
MW584.72 g/mol
LogP2.82
Rot. Bonds7

About [7-[[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-4-yl]methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl] 4-(4-methoxyphenyl)piperazine-1-carboxylate

[7-[[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-4-yl]methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl] 4-(4-methoxyphenyl)piperazine-1-carboxylate (PubChem CID 129303173) has the molecular formula C30H44N6O6 and a molecular weight of 584.72 g/mol. Its IUPAC name is [7-[[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-4-yl]methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl] 4-(4-methoxyphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[7-[[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-4-yl]methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl] 4-(4-methoxyphenyl)piperazine-1-carboxylate
PubChem CID129303173
Molecular FormulaC30H44N6O6
Molecular Weight584.72 g/mol
Exact Mass584.33
IUPAC Name[7-[[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-4-yl]methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl] 4-(4-methoxyphenyl)piperazine-1-carboxylate
SMILESC=C(OC(C)(C)C)N1CCC(CN2CCN3C(=O)N(OC(=O)N4CCN(c5ccc(OC)cc5)CC4)C(=O)C3C2)CC1
InChIInChI=1S/C30H44N6O6/c1-22(41-30(2,3)4)32-12-10-23(11-13-32)20-31-14-19-35-26(21-31)27(37)36(28(35)38)42-29(39)34-17-15-33(16-18-34)24-6-8-25(40-5)9-7-24/h6-9,23,26H,1,10-21H2,2-5H3
InChIKeyRTMTYGCBELQELO-UHFFFAOYSA-N
XLogP2.82
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.72
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

4-(4-methoxyphenyl)-2-[7-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]piperazine-1-carboxylic acid
CID 129280744
tert-butyl 1,3-dioxo-2-[4-(4-prop-2-ynoxyphenyl)piperazine-1-carbonyl]oxy-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate
CID 118525592
tert-butyl 3-hydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxylate
CID 142698793
[4-[[(1-benzylpiperidin-4-yl)methylamino]methyl]-2,5-dioxoimidazolidin-1-yl] 4-(4-methoxyphenyl)piperazine-1-carboxylate
CID 129310240
tert-butyl 4-[2-[4-[4-(2-ethoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 19602854
tert-butyl 3-(hydroxymethyl)-4-(4-methoxyphenyl)piperazine-1-carboxylate
CID 129053905
tert-butyl 4-[2-[1-[4-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]ethyl]piperidine-1-carboxylate
CID 175959295
ethyl 4-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
CID 46260416
[4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 110220018
tert-butyl 4-[[4-[6-[(2,6-dioxopiperidin-3-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177300780
tert-butyl 4-[[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 171474596
tert-butyl 4-[2-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 15949000

Frequently Asked Questions

What is the IUPAC name of [7-[[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-4-yl]methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl] 4-(4-methoxyphenyl)piperazine-1-carboxylate?
The IUPAC name of [7-[[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-4-yl]methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl] 4-(4-methoxyphenyl)piperazine-1-carboxylate (CID 129303173) is [7-[[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-4-yl]methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl] 4-(4-methoxyphenyl)piperazine-1-carboxylate.
What is the SMILES notation for [7-[[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-4-yl]methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl] 4-(4-methoxyphenyl)piperazine-1-carboxylate?
The canonical SMILES for [7-[[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-4-yl]methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl] 4-(4-methoxyphenyl)piperazine-1-carboxylate is C=C(OC(C)(C)C)N1CCC(CN2CCN3C(=O)N(OC(=O)N4CCN(c5ccc(OC)cc5)CC4)C(=O)C3C2)CC1.
What is the InChIKey of [7-[[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-4-yl]methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl] 4-(4-methoxyphenyl)piperazine-1-carboxylate?
The InChIKey is RTMTYGCBELQELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N6O6/c1-22(41-30(2,3)4)32-12-10-23(11-13-32)20-31-14-19-35-26(21-31)27(37)36(28(35)38)42-29(39)34-17-15-33(16-18-34)24-6-8-25(40-5)9-7-24/h6-9,23,26H,1,10-21H2,2-5H3.
What are the key properties of [7-[[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-4-yl]methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl] 4-(4-methoxyphenyl)piperazine-1-carboxylate?
[7-[[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-4-yl]methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl] 4-(4-methoxyphenyl)piperazine-1-carboxylate has a molecular weight of 584.72 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-4-yl]methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl] 4-(4-methoxyphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 129303173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).