[3-[5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)pentyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate

C28H39N3O4 — CID 67853016

IUPAC[3-[5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)pentyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1cccc2c1CCC1C2CCN1CCCCCN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C28H39N3O4/c1-29(2)28(34)35-25-12-8-11-19-20-15-18-30(24(20)14-13-21(19)25)16-6-3-7-17-31-26(32)22-9-4-5-10-23(22)27(31)33/h8,11-12,20,22-24H,3-7,9-10,13-18H2,1-2H3
InChIKeyORHHYSWYLJEBMD-UHFFFAOYSA-N
MW481.64 g/mol
LogP4.20
Rot. Bonds7

About [3-[5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)pentyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate

[3-[5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)pentyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate (PubChem CID 67853016) has the molecular formula C28H39N3O4 and a molecular weight of 481.64 g/mol. Its IUPAC name is [3-[5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)pentyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[3-[5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)pentyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate
PubChem CID67853016
Molecular FormulaC28H39N3O4
Molecular Weight481.64 g/mol
Exact Mass481.29
IUPAC Name[3-[5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)pentyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1cccc2c1CCC1C2CCN1CCCCCN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C28H39N3O4/c1-29(2)28(34)35-25-12-8-11-19-20-15-18-30(24(20)14-13-21(19)25)16-6-3-7-17-31-26(32)22-9-4-5-10-23(22)27(31)33/h8,11-12,20,22-24H,3-7,9-10,13-18H2,1-2H3
InChIKeyORHHYSWYLJEBMD-UHFFFAOYSA-N
XLogP4.20
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)pentyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)pentyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate?
The IUPAC name of [3-[5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)pentyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate (CID 67853016) is [3-[5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)pentyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [3-[5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)pentyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate?
The canonical SMILES for [3-[5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)pentyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate is CN(C)C(=O)Oc1cccc2c1CCC1C2CCN1CCCCCN1C(=O)C2CCCCC2C1=O.
What is the InChIKey of [3-[5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)pentyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate?
The InChIKey is ORHHYSWYLJEBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4/c1-29(2)28(34)35-25-12-8-11-19-20-15-18-30(24(20)14-13-21(19)25)16-6-3-7-17-31-26(32)22-9-4-5-10-23(22)27(31)33/h8,11-12,20,22-24H,3-7,9-10,13-18H2,1-2H3.
What are the key properties of [3-[5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)pentyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate?
[3-[5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)pentyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate has a molecular weight of 481.64 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)pentyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 67853016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).