1-[5-[(3aS,9bR)-6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]pentyl]-4,4-dimethylpiperidine-2,6-dione

C25H36N2O3 — CID 131718493

IUPAC1-[5-[(3aS,9bR)-6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]pentyl]-4,4-dimethylpiperidine-2,6-dione
SMILESCOc1cccc2c1CC[C@H]1[C@@H]2CCN1CCCCCN1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C25H36N2O3/c1-25(2)16-23(28)27(24(29)17-25)14-6-4-5-13-26-15-12-19-18-8-7-9-22(30-3)20(18)10-11-21(19)26/h7-9,19,21H,4-6,10-17H2,1-3H3/t19-,21+/m1/s1
InChIKeyVVUNYVOKEUEZHW-CTNGQTDRSA-N
MW412.57 g/mol
LogP4.14
Rot. Bonds7

About 1-[5-[(3aS,9bR)-6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]pentyl]-4,4-dimethylpiperidine-2,6-dione

1-[5-[(3aS,9bR)-6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]pentyl]-4,4-dimethylpiperidine-2,6-dione (PubChem CID 131718493) has the molecular formula C25H36N2O3 and a molecular weight of 412.57 g/mol. Its IUPAC name is 1-[5-[(3aS,9bR)-6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]pentyl]-4,4-dimethylpiperidine-2,6-dione.

Molecular Properties

Compound Name1-[5-[(3aS,9bR)-6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]pentyl]-4,4-dimethylpiperidine-2,6-dione
PubChem CID131718493
Molecular FormulaC25H36N2O3
Molecular Weight412.57 g/mol
Exact Mass412.27
IUPAC Name1-[5-[(3aS,9bR)-6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]pentyl]-4,4-dimethylpiperidine-2,6-dione
SMILESCOc1cccc2c1CC[C@H]1[C@@H]2CCN1CCCCCN1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C25H36N2O3/c1-25(2)16-23(28)27(24(29)17-25)14-6-4-5-13-26-15-12-19-18-8-7-9-22(30-3)20(18)10-11-21(19)26/h7-9,19,21H,4-6,10-17H2,1-3H3/t19-,21+/m1/s1
InChIKeyVVUNYVOKEUEZHW-CTNGQTDRSA-N
XLogP4.14
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)butyl]-4,4-dimethylpiperidine-2,6-dione;hydrochloride
CID 19021507
[(3aR,9bS)-3-[5-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)pentyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate;hydrochloride
CID 67780436
[(3aS,9bR)-3-[6-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)hexyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]methyl-methylcarbamic acid
CID 154302153
1-(4-fluorophenyl)-4-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)butan-1-one
CID 67780162
(3aS,9bS)-6-methoxy-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride
CID 67720463
[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
[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
1-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)propan-1-one
CID 19021486
2-[4-[(3aR,9bS)-6-hydroxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]butyl]isoindole-1,3-dione
CID 54115001
[3-(4-aminobutyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate;hydrochloride
CID 67853082
(3aS,9bS)-6-methoxy-1,1,3-trimethyl-3a,4,5,9b-tetrahydrobenzo[e]indol-2-one
CID 10730003
[3-(3-cyclohexylpropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate;hydrochloride
CID 19021451

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3aS,9bR)-6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]pentyl]-4,4-dimethylpiperidine-2,6-dione?
The IUPAC name of 1-[5-[(3aS,9bR)-6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]pentyl]-4,4-dimethylpiperidine-2,6-dione (CID 131718493) is 1-[5-[(3aS,9bR)-6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]pentyl]-4,4-dimethylpiperidine-2,6-dione.
What is the SMILES notation for 1-[5-[(3aS,9bR)-6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]pentyl]-4,4-dimethylpiperidine-2,6-dione?
The canonical SMILES for 1-[5-[(3aS,9bR)-6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]pentyl]-4,4-dimethylpiperidine-2,6-dione is COc1cccc2c1CC[C@H]1[C@@H]2CCN1CCCCCN1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of 1-[5-[(3aS,9bR)-6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]pentyl]-4,4-dimethylpiperidine-2,6-dione?
The InChIKey is VVUNYVOKEUEZHW-CTNGQTDRSA-N. The full InChI is InChI=1S/C25H36N2O3/c1-25(2)16-23(28)27(24(29)17-25)14-6-4-5-13-26-15-12-19-18-8-7-9-22(30-3)20(18)10-11-21(19)26/h7-9,19,21H,4-6,10-17H2,1-3H3/t19-,21+/m1/s1.
What are the key properties of 1-[5-[(3aS,9bR)-6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]pentyl]-4,4-dimethylpiperidine-2,6-dione?
1-[5-[(3aS,9bR)-6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]pentyl]-4,4-dimethylpiperidine-2,6-dione has a molecular weight of 412.57 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3aS,9bR)-6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]pentyl]-4,4-dimethylpiperidine-2,6-dione is sourced from PubChem (CID 131718493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).