[1-(3,4-dimethoxyphenyl)-9-methyl-2-(propan-2-ylcarbamoyloxymethyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-propan-2-ylcarbamate

C33H40N4O6 — CID 71575537

IUPAC[1-(3,4-dimethoxyphenyl)-9-methyl-2-(propan-2-ylcarbamoyloxymethyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-propan-2-ylcarbamate
SMILESCOc1ccc(-c2c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c3n2Cc2c(c4ccccc4n2C)C3)cc1OC
InChIInChI=1S/C33H40N4O6/c1-19(2)34-32(38)42-17-24-25(18-43-33(39)35-20(3)4)31(21-12-13-29(40-6)30(14-21)41-7)37-16-28-23(15-27(24)37)22-10-8-9-11-26(22)36(28)5/h8-14,19-20H,15-18H2,1-7H3,(H,34,38)(H,35,39)
InChIKeyDDYVYMOVWXIKDE-UHFFFAOYSA-N
MW588.71 g/mol
LogP5.89
Rot. Bonds9

About [1-(3,4-dimethoxyphenyl)-9-methyl-2-(propan-2-ylcarbamoyloxymethyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-propan-2-ylcarbamate

[1-(3,4-dimethoxyphenyl)-9-methyl-2-(propan-2-ylcarbamoyloxymethyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-propan-2-ylcarbamate (PubChem CID 71575537) has the molecular formula C33H40N4O6 and a molecular weight of 588.71 g/mol. Its IUPAC name is [1-(3,4-dimethoxyphenyl)-9-methyl-2-(propan-2-ylcarbamoyloxymethyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[1-(3,4-dimethoxyphenyl)-9-methyl-2-(propan-2-ylcarbamoyloxymethyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-propan-2-ylcarbamate
PubChem CID71575537
Molecular FormulaC33H40N4O6
Molecular Weight588.71 g/mol
Exact Mass588.29
IUPAC Name[1-(3,4-dimethoxyphenyl)-9-methyl-2-(propan-2-ylcarbamoyloxymethyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-propan-2-ylcarbamate
SMILESCOc1ccc(-c2c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c3n2Cc2c(c4ccccc4n2C)C3)cc1OC
InChIInChI=1S/C33H40N4O6/c1-19(2)34-32(38)42-17-24-25(18-43-33(39)35-20(3)4)31(21-12-13-29(40-6)30(14-21)41-7)37-16-28-23(15-27(24)37)22-10-8-9-11-26(22)36(28)5/h8-14,19-20H,15-18H2,1-7H3,(H,34,38)(H,35,39)
InChIKeyDDYVYMOVWXIKDE-UHFFFAOYSA-N
XLogP5.89
TPSA104.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze [1-(3,4-dimethoxyphenyl)-9-methyl-2-(propan-2-ylcarbamoyloxymethyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-propan-2-ylcarbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethoxyphenyl)-9-methyl-2-(propan-2-ylcarbamoyloxymethyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-propan-2-ylcarbamate?
The IUPAC name of [1-(3,4-dimethoxyphenyl)-9-methyl-2-(propan-2-ylcarbamoyloxymethyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-propan-2-ylcarbamate (CID 71575537) is [1-(3,4-dimethoxyphenyl)-9-methyl-2-(propan-2-ylcarbamoyloxymethyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-propan-2-ylcarbamate.
What is the SMILES notation for [1-(3,4-dimethoxyphenyl)-9-methyl-2-(propan-2-ylcarbamoyloxymethyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-propan-2-ylcarbamate?
The canonical SMILES for [1-(3,4-dimethoxyphenyl)-9-methyl-2-(propan-2-ylcarbamoyloxymethyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-propan-2-ylcarbamate is COc1ccc(-c2c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c3n2Cc2c(c4ccccc4n2C)C3)cc1OC.
What is the InChIKey of [1-(3,4-dimethoxyphenyl)-9-methyl-2-(propan-2-ylcarbamoyloxymethyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-propan-2-ylcarbamate?
The InChIKey is DDYVYMOVWXIKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O6/c1-19(2)34-32(38)42-17-24-25(18-43-33(39)35-20(3)4)31(21-12-13-29(40-6)30(14-21)41-7)37-16-28-23(15-27(24)37)22-10-8-9-11-26(22)36(28)5/h8-14,19-20H,15-18H2,1-7H3,(H,34,38)(H,35,39).
What are the key properties of [1-(3,4-dimethoxyphenyl)-9-methyl-2-(propan-2-ylcarbamoyloxymethyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-propan-2-ylcarbamate?
[1-(3,4-dimethoxyphenyl)-9-methyl-2-(propan-2-ylcarbamoyloxymethyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-propan-2-ylcarbamate has a molecular weight of 588.71 g/mol, XLogP of 5.89, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethoxyphenyl)-9-methyl-2-(propan-2-ylcarbamoyloxymethyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-propan-2-ylcarbamate is sourced from PubChem (CID 71575537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).