[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl 2-(phenylmethoxycarbonylamino)propanoate

C35H32N4O6 — CID 59298803

IUPAC[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl 2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(NC(=O)OCc1ccccc1)C(=O)OCN1C(=O)C(c2c[nH]c3ccccc23)C(c2cn3c4c(cccc24)CCC3)C1=O
InChIInChI=1S/C35H32N4O6/c1-21(37-35(43)44-19-22-9-3-2-4-10-22)34(42)45-20-39-32(40)29(26-17-36-28-15-6-5-13-24(26)28)30(33(39)41)27-18-38-16-8-12-23-11-7-14-25(27)31(23)38/h2-7,9-11,13-15,17-18,21,29-30,36H,8,12,16,19-20H2,1H3,(H,37,43)
InChIKeyMHBQBUJZMWCFRD-UHFFFAOYSA-N
MW604.66 g/mol
LogP5.12
Rot. Bonds8

About [3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl 2-(phenylmethoxycarbonylamino)propanoate

[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl 2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 59298803) has the molecular formula C35H32N4O6 and a molecular weight of 604.66 g/mol. Its IUPAC name is [3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl 2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl 2-(phenylmethoxycarbonylamino)propanoate
PubChem CID59298803
Molecular FormulaC35H32N4O6
Molecular Weight604.66 g/mol
Exact Mass604.23
IUPAC Name[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl 2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(NC(=O)OCc1ccccc1)C(=O)OCN1C(=O)C(c2c[nH]c3ccccc23)C(c2cn3c4c(cccc24)CCC3)C1=O
InChIInChI=1S/C35H32N4O6/c1-21(37-35(43)44-19-22-9-3-2-4-10-22)34(42)45-20-39-32(40)29(26-17-36-28-15-6-5-13-24(26)28)30(33(39)41)27-18-38-16-8-12-23-11-7-14-25(27)31(23)38/h2-7,9-11,13-15,17-18,21,29-30,36H,8,12,16,19-20H2,1H3,(H,37,43)
InChIKeyMHBQBUJZMWCFRD-UHFFFAOYSA-N
XLogP5.12
TPSA122.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.66
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl 2-(phenylmethoxycarbonylamino)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl 2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of [3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl 2-(phenylmethoxycarbonylamino)propanoate (CID 59298803) is [3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl 2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for [3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl 2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for [3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl 2-(phenylmethoxycarbonylamino)propanoate is CC(NC(=O)OCc1ccccc1)C(=O)OCN1C(=O)C(c2c[nH]c3ccccc23)C(c2cn3c4c(cccc24)CCC3)C1=O.
What is the InChIKey of [3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl 2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is MHBQBUJZMWCFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N4O6/c1-21(37-35(43)44-19-22-9-3-2-4-10-22)34(42)45-20-39-32(40)29(26-17-36-28-15-6-5-13-24(26)28)30(33(39)41)27-18-38-16-8-12-23-11-7-14-25(27)31(23)38/h2-7,9-11,13-15,17-18,21,29-30,36H,8,12,16,19-20H2,1H3,(H,37,43).
What are the key properties of [3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl 2-(phenylmethoxycarbonylamino)propanoate?
[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl 2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 604.66 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl 2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 59298803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).