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

C29H42N6O7 — CID 129280744

IUPAC4-(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
SMILESCOc1ccc(N2CCN(C(=O)O)C(N3C(=O)C4CN(CC5CCN(C(=O)OC(C)(C)C)CC5)CCN4C3=O)C2)cc1
InChIInChI=1S/C29H42N6O7/c1-29(2,3)42-28(40)31-11-9-20(10-12-31)17-30-13-15-33-23(18-30)25(36)35(26(33)37)24-19-32(14-16-34(24)27(38)39)21-5-7-22(41-4)8-6-21/h5-8,20,23-24H,9-19H2,1-4H3,(H,38,39)
InChIKeyGHUOVQGIUODYON-UHFFFAOYSA-N
MW586.69 g/mol
LogP2.42
Rot. Bonds5

About 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

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 (PubChem CID 129280744) has the molecular formula C29H42N6O7 and a molecular weight of 586.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID129280744
Molecular FormulaC29H42N6O7
Molecular Weight586.69 g/mol
Exact Mass586.31
IUPAC Name4-(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
SMILESCOc1ccc(N2CCN(C(=O)O)C(N3C(=O)C4CN(CC5CCN(C(=O)OC(C)(C)C)CC5)CCN4C3=O)C2)cc1
InChIInChI=1S/C29H42N6O7/c1-29(2,3)42-28(40)31-11-9-20(10-12-31)17-30-13-15-33-23(18-30)25(36)35(26(33)37)24-19-32(14-16-34(24)27(38)39)21-5-7-22(41-4)8-6-21/h5-8,20,23-24H,9-19H2,1-4H3,(H,38,39)
InChIKeyGHUOVQGIUODYON-UHFFFAOYSA-N
XLogP2.42
TPSA126.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.69
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

[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
tert-butyl 3-hydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxylate
CID 142698793
tert-butyl 4-[2-[4-[4-(2-ethoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 19602854
tert-butyl 4-[[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 171474596
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 4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]piperidine-1-carboxylate
CID 15947415
tert-butyl 4-[[4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 166112889
tert-butyl 4-[[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidin-3-yl]methyl]piperazine-1-carboxylate
CID 171774159
tert-butyl 3-(hydroxymethyl)-4-(4-methoxyphenyl)piperazine-1-carboxylate
CID 129053905
ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-phenylpiperazine-1-carboxylate
CID 90752050
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
tert-butyl (2S)-2-methyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 175984578

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(N2CCN(C(=O)O)C(N3C(=O)C4CN(CC5CCN(C(=O)OC(C)(C)C)CC5)CCN4C3=O)C2)cc1.
What is the InChIKey of 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?
The InChIKey is GHUOVQGIUODYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N6O7/c1-29(2,3)42-28(40)31-11-9-20(10-12-31)17-30-13-15-33-23(18-30)25(36)35(26(33)37)24-19-32(14-16-34(24)27(38)39)21-5-7-22(41-4)8-6-21/h5-8,20,23-24H,9-19H2,1-4H3,(H,38,39).
What are the key properties of 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?
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 has a molecular weight of 586.69 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129280744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).