tert-butyl 5-oxido-2-[(2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-1-carboxylate

C25H28N4O6 — CID 11092042

IUPACtert-butyl 5-oxido-2-[(2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(CN2CCN(C(=O)OCc3ccccc3)CC2=O)cc2c[n+]([O-])ccc21
InChIInChI=1S/C25H28N4O6/c1-25(2,3)35-24(32)29-20(13-19-14-28(33)10-9-21(19)29)15-26-11-12-27(16-22(26)30)23(31)34-17-18-7-5-4-6-8-18/h4-10,13-14H,11-12,15-17H2,1-3H3
InChIKeyOECKMOWZWPNLDG-UHFFFAOYSA-N
MW480.52 g/mol
LogP3.04
Rot. Bonds4

About tert-butyl 5-oxido-2-[(2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-1-carboxylate

tert-butyl 5-oxido-2-[(2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-1-carboxylate (PubChem CID 11092042) has the molecular formula C25H28N4O6 and a molecular weight of 480.52 g/mol. Its IUPAC name is tert-butyl 5-oxido-2-[(2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-oxido-2-[(2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-1-carboxylate
PubChem CID11092042
Molecular FormulaC25H28N4O6
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC Nametert-butyl 5-oxido-2-[(2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(CN2CCN(C(=O)OCc3ccccc3)CC2=O)cc2c[n+]([O-])ccc21
InChIInChI=1S/C25H28N4O6/c1-25(2,3)35-24(32)29-20(13-19-14-28(33)10-9-21(19)29)15-26-11-12-27(16-22(26)30)23(31)34-17-18-7-5-4-6-8-18/h4-10,13-14H,11-12,15-17H2,1-3H3
InChIKeyOECKMOWZWPNLDG-UHFFFAOYSA-N
XLogP3.04
TPSA108.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl 5-oxido-2-[(2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[(1-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-oxopiperazine-1-carboxylate
CID 71731167
benzyl 4-[(E)-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]prop-2-enyl]-3-oxopiperazine-1-carboxylate
CID 69025263
benzyl 4-(2-cyanoethyl)-3-oxopiperazine-1-carboxylate
CID 71304134
tert-butyl 2-(2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylate
CID 171550434
1-O-benzyl 4-O-tert-butyl 2,2-dimethyl-5-oxopiperazine-1,4-dicarboxylate
CID 156708966
sodium;tert-butyl 3-oxo-4-(3-phenylpropyl)piperazine-1-carboxylate;hydride
CID 23682953
benzyl 5-oxidopyrrolo[3,2-c]pyridin-5-ium-1-carboxylate
CID 71061742
tert-butyl 4-[[4-(2-aminoethyl)phenyl]methyl]-3-oxopiperazine-1-carboxylate
CID 59239841
tert-butyl 3-oxo-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 71304664
benzyl 4-(oxetan-3-ylmethyl)-3-oxopiperazine-1-carboxylate
CID 177125116
tert-butyl 4-[(4-nitrophenyl)methyl]-3-oxopiperazine-1-carboxylate
CID 23447601
benzyl 4-[2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperidine-1-carboxylate
CID 177321170

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-oxido-2-[(2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-1-carboxylate?
The IUPAC name of tert-butyl 5-oxido-2-[(2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-1-carboxylate (CID 11092042) is tert-butyl 5-oxido-2-[(2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-1-carboxylate.
What is the SMILES notation for tert-butyl 5-oxido-2-[(2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-1-carboxylate?
The canonical SMILES for tert-butyl 5-oxido-2-[(2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-1-carboxylate is CC(C)(C)OC(=O)n1c(CN2CCN(C(=O)OCc3ccccc3)CC2=O)cc2c[n+]([O-])ccc21.
What is the InChIKey of tert-butyl 5-oxido-2-[(2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-1-carboxylate?
The InChIKey is OECKMOWZWPNLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O6/c1-25(2,3)35-24(32)29-20(13-19-14-28(33)10-9-21(19)29)15-26-11-12-27(16-22(26)30)23(31)34-17-18-7-5-4-6-8-18/h4-10,13-14H,11-12,15-17H2,1-3H3.
What are the key properties of tert-butyl 5-oxido-2-[(2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-1-carboxylate?
tert-butyl 5-oxido-2-[(2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-1-carboxylate has a molecular weight of 480.52 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-oxido-2-[(2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-1-carboxylate is sourced from PubChem (CID 11092042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).