1-[4-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)butyl]-4,4-dimethylpiperidine-2,6-dione;hydrochloride

C24H35ClN2O3 — CID 19021507

IUPAC1-[4-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)butyl]-4,4-dimethylpiperidine-2,6-dione;hydrochloride
SMILESCOc1cccc2c1CCC1C2CCN1CCCCN1C(=O)CC(C)(C)CC1=O.Cl
InChIInChI=1S/C24H34N2O3.ClH/c1-24(2)15-22(27)26(23(28)16-24)13-5-4-12-25-14-11-18-17-7-6-8-21(29-3)19(17)9-10-20(18)25;/h6-8,18,20H,4-5,9-16H2,1-3H3;1H
InChIKeyIYIIQZWEKMYBMY-UHFFFAOYSA-N
MW435.01 g/mol
LogP4.18
Rot. Bonds6

About 1-[4-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)butyl]-4,4-dimethylpiperidine-2,6-dione;hydrochloride

1-[4-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)butyl]-4,4-dimethylpiperidine-2,6-dione;hydrochloride (PubChem CID 19021507) has the molecular formula C24H35ClN2O3 and a molecular weight of 435.01 g/mol. Its IUPAC name is 1-[4-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)butyl]-4,4-dimethylpiperidine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name1-[4-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)butyl]-4,4-dimethylpiperidine-2,6-dione;hydrochloride
PubChem CID19021507
Molecular FormulaC24H35ClN2O3
Molecular Weight435.01 g/mol
Exact Mass434.23
IUPAC Name1-[4-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)butyl]-4,4-dimethylpiperidine-2,6-dione;hydrochloride
SMILESCOc1cccc2c1CCC1C2CCN1CCCCN1C(=O)CC(C)(C)CC1=O.Cl
InChIInChI=1S/C24H34N2O3.ClH/c1-24(2)15-22(27)26(23(28)16-24)13-5-4-12-25-14-11-18-17-7-6-8-21(29-3)19(17)9-10-20(18)25;/h6-8,18,20H,4-5,9-16H2,1-3H3;1H
InChIKeyIYIIQZWEKMYBMY-UHFFFAOYSA-N
XLogP4.18
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.01
LogP ≤ 54.18
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)butyl]-4,4-dimethylpiperidine-2,6-dione;hydrochloride?
The IUPAC name of 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) is 1-[4-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)butyl]-4,4-dimethylpiperidine-2,6-dione;hydrochloride.
What is the SMILES notation for 1-[4-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)butyl]-4,4-dimethylpiperidine-2,6-dione;hydrochloride?
The canonical SMILES for 1-[4-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)butyl]-4,4-dimethylpiperidine-2,6-dione;hydrochloride is COc1cccc2c1CCC1C2CCN1CCCCN1C(=O)CC(C)(C)CC1=O.Cl.
What is the InChIKey of 1-[4-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)butyl]-4,4-dimethylpiperidine-2,6-dione;hydrochloride?
The InChIKey is IYIIQZWEKMYBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O3.ClH/c1-24(2)15-22(27)26(23(28)16-24)13-5-4-12-25-14-11-18-17-7-6-8-21(29-3)19(17)9-10-20(18)25;/h6-8,18,20H,4-5,9-16H2,1-3H3;1H.
What are the key properties of 1-[4-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)butyl]-4,4-dimethylpiperidine-2,6-dione;hydrochloride?
1-[4-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)butyl]-4,4-dimethylpiperidine-2,6-dione;hydrochloride has a molecular weight of 435.01 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)butyl]-4,4-dimethylpiperidine-2,6-dione;hydrochloride is sourced from PubChem (CID 19021507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).