[(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

C27H40ClN3O4 — CID 67780436

IUPAC[(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
SMILESCN(C)C(=O)Oc1cccc2c1CC[C@@H]1[C@H]2CCN1CCCCCN1C(=O)CC(C)(C)CC1=O.Cl
InChIInChI=1S/C27H39N3O4.ClH/c1-27(2)17-24(31)30(25(32)18-27)15-7-5-6-14-29-16-13-20-19-9-8-10-23(34-26(33)28(3)4)21(19)11-12-22(20)29;/h8-10,20,22H,5-7,11-18H2,1-4H3;1H/t20-,22+;/m0./s1
InChIKeyHOMPFXJZTKJQMF-IKGOIYPNSA-N
MW506.09 g/mol
LogP4.62
Rot. Bonds7

About [(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

[(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 (PubChem CID 67780436) has the molecular formula C27H40ClN3O4 and a molecular weight of 506.09 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID67780436
Molecular FormulaC27H40ClN3O4
Molecular Weight506.09 g/mol
Exact Mass505.27
IUPAC Name[(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
SMILESCN(C)C(=O)Oc1cccc2c1CC[C@@H]1[C@H]2CCN1CCCCCN1C(=O)CC(C)(C)CC1=O.Cl
InChIInChI=1S/C27H39N3O4.ClH/c1-27(2)17-24(31)30(25(32)18-27)15-7-5-6-14-29-16-13-20-19-9-8-10-23(34-26(33)28(3)4)21(19)11-12-22(20)29;/h8-10,20,22H,5-7,11-18H2,1-4H3;1H/t20-,22+;/m0./s1
InChIKeyHOMPFXJZTKJQMF-IKGOIYPNSA-N
XLogP4.62
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.09
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'}

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CN(C)C(=O)Oc1cccc2c1CC[C@@H]1[C@H]2CCN1CCCCCN1C(=O)CC(C)(C)CC1=O.Cl.
What is the InChIKey of [(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?
The InChIKey is HOMPFXJZTKJQMF-IKGOIYPNSA-N. The full InChI is InChI=1S/C27H39N3O4.ClH/c1-27(2)17-24(31)30(25(32)18-27)15-7-5-6-14-29-16-13-20-19-9-8-10-23(34-26(33)28(3)4)21(19)11-12-22(20)29;/h8-10,20,22H,5-7,11-18H2,1-4H3;1H/t20-,22+;/m0./s1.
What are the key properties of [(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?
[(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 has a molecular weight of 506.09 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 [(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 is sourced from PubChem (CID 67780436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).