[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;hydrochloride

C28H40ClN3O4 — CID 67853015

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;hydrochloride
SMILESCN(C)C(=O)Oc1cccc2c1CCC1C2CCN1CCCCCN1C(=O)C2CCCCC2C1=O.Cl
InChIInChI=1S/C28H39N3O4.ClH/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;1H
InChIKeyYYMMMTMNWCZADH-UHFFFAOYSA-N
MW518.10 g/mol
LogP4.62
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;hydrochloride

[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;hydrochloride (PubChem CID 67853015) has the molecular formula C28H40ClN3O4 and a molecular weight of 518.10 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;hydrochloride.

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;hydrochloride
PubChem CID67853015
Molecular FormulaC28H40ClN3O4
Molecular Weight518.10 g/mol
Exact Mass517.27
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;hydrochloride
SMILESCN(C)C(=O)Oc1cccc2c1CCC1C2CCN1CCCCCN1C(=O)C2CCCCC2C1=O.Cl
InChIInChI=1S/C28H39N3O4.ClH/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;1H
InChIKeyYYMMMTMNWCZADH-UHFFFAOYSA-N
XLogP4.62
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.10
LogP ≤ 54.62
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;hydrochloride with MolForge

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Related Compounds

[3-(2-cyclohexylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N-methylcarbamate
CID 19021478
A-74283
CID 9935515
[3-(2-cyclohexylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate
CID 19021430
[(3aR,9bS)-3-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate
CID 54194129
[3-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate
CID 67853041
[(3aR,9bS)-3-[6-(1,3-dioxoisoindol-2-yl)hexyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate
CID 9913436
rac-cis-3-(2-cyclohexylethyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indol-6-yl dimethylcarbamate
CID 9951291
(3aR,9bS)-9-methoxy-3-propyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one
CID 10038193
(3aR,9bS)-9-methoxy-3-prop-2-enyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one
CID 10083804
(3aR,9bS)-6-methoxy-3-prop-2-enyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one
CID 10244206
(3aR,9bR)-6-methoxy-3-prop-2-enyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one
CID 10264444
(3aS,9aS)-5-methoxy-1-propyl-3a,4,9,9a-tetrahydro-3H-benzo[f]indol-2-one
CID 10467747

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;hydrochloride?
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;hydrochloride (CID 67853015) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride is CN(C)C(=O)Oc1cccc2c1CCC1C2CCN1CCCCCN1C(=O)C2CCCCC2C1=O.Cl.
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;hydrochloride?
The InChIKey is YYMMMTMNWCZADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4.ClH/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;1H.
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;hydrochloride?
[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;hydrochloride has a molecular weight of 518.10 g/mol, XLogP of 4.62, 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;hydrochloride is sourced from PubChem (CID 67853015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).