(3aS,5aS,9bS)-3-[(dipropylamino)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione;hydrochloride

C21H32ClNO3 — CID 44632151

IUPAC(3aS,5aS,9bS)-3-[(dipropylamino)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione;hydrochloride
SMILESCCCN(CCC)CC1C(=O)O[C@@H]2C3=C(C)C(=O)C=C[C@]3(C)CC[C@@H]12.Cl
InChIInChI=1S/C21H31NO3.ClH/c1-5-11-22(12-6-2)13-16-15-7-9-21(4)10-8-17(23)14(3)18(21)19(15)25-20(16)24;/h8,10,15-16,19H,5-7,9,11-13H2,1-4H3;1H/t15-,16?,19-,21-;/m0./s1
InChIKeyBNYFGQWAXPNXAF-HLVVZHTRSA-N
MW381.94 g/mol
LogP3.94
Rot. Bonds6

About (3aS,5aS,9bS)-3-[(dipropylamino)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione;hydrochloride

(3aS,5aS,9bS)-3-[(dipropylamino)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione;hydrochloride (PubChem CID 44632151) has the molecular formula C21H32ClNO3 and a molecular weight of 381.94 g/mol. Its IUPAC name is (3aS,5aS,9bS)-3-[(dipropylamino)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione;hydrochloride.

Molecular Properties

Compound Name(3aS,5aS,9bS)-3-[(dipropylamino)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione;hydrochloride
PubChem CID44632151
Molecular FormulaC21H32ClNO3
Molecular Weight381.94 g/mol
Exact Mass381.21
IUPAC Name(3aS,5aS,9bS)-3-[(dipropylamino)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione;hydrochloride
SMILESCCCN(CCC)CC1C(=O)O[C@@H]2C3=C(C)C(=O)C=C[C@]3(C)CC[C@@H]12.Cl
InChIInChI=1S/C21H31NO3.ClH/c1-5-11-22(12-6-2)13-16-15-7-9-21(4)10-8-17(23)14(3)18(21)19(15)25-20(16)24;/h8,10,15-16,19H,5-7,9,11-13H2,1-4H3;1H/t15-,16?,19-,21-;/m0./s1
InChIKeyBNYFGQWAXPNXAF-HLVVZHTRSA-N
XLogP3.94
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.94
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,5aS,9bS)-3-[(dipropylamino)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5aS,9bS)-3-[(dipropylamino)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione;hydrochloride?
The IUPAC name of (3aS,5aS,9bS)-3-[(dipropylamino)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione;hydrochloride (CID 44632151) is (3aS,5aS,9bS)-3-[(dipropylamino)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione;hydrochloride.
What is the SMILES notation for (3aS,5aS,9bS)-3-[(dipropylamino)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione;hydrochloride?
The canonical SMILES for (3aS,5aS,9bS)-3-[(dipropylamino)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione;hydrochloride is CCCN(CCC)CC1C(=O)O[C@@H]2C3=C(C)C(=O)C=C[C@]3(C)CC[C@@H]12.Cl.
What is the InChIKey of (3aS,5aS,9bS)-3-[(dipropylamino)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione;hydrochloride?
The InChIKey is BNYFGQWAXPNXAF-HLVVZHTRSA-N. The full InChI is InChI=1S/C21H31NO3.ClH/c1-5-11-22(12-6-2)13-16-15-7-9-21(4)10-8-17(23)14(3)18(21)19(15)25-20(16)24;/h8,10,15-16,19H,5-7,9,11-13H2,1-4H3;1H/t15-,16?,19-,21-;/m0./s1.
What are the key properties of (3aS,5aS,9bS)-3-[(dipropylamino)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione;hydrochloride?
(3aS,5aS,9bS)-3-[(dipropylamino)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione;hydrochloride has a molecular weight of 381.94 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aS,9bS)-3-[(dipropylamino)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione;hydrochloride is sourced from PubChem (CID 44632151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).