1-(9-methyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)-3-(propylamino)propan-1-one;hydrochloride

C22H28ClN3O — CID 45264084

IUPAC1-(9-methyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)-3-(propylamino)propan-1-one;hydrochloride
SMILESCCCNCCC(=O)N1c2ccccc2N2CCc3cccc(c32)C1C.Cl
InChIInChI=1S/C22H27N3O.ClH/c1-3-13-23-14-11-21(26)25-16(2)18-8-6-7-17-12-15-24(22(17)18)19-9-4-5-10-20(19)25;/h4-10,16,23H,3,11-15H2,1-2H3;1H
InChIKeyIRFSKVFLNOMLDX-UHFFFAOYSA-N
MW385.94 g/mol
LogP4.60
Rot. Bonds5

About 1-(9-methyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)-3-(propylamino)propan-1-one;hydrochloride

1-(9-methyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)-3-(propylamino)propan-1-one;hydrochloride (PubChem CID 45264084) has the molecular formula C22H28ClN3O and a molecular weight of 385.94 g/mol. Its IUPAC name is 1-(9-methyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)-3-(propylamino)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(9-methyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)-3-(propylamino)propan-1-one;hydrochloride
PubChem CID45264084
Molecular FormulaC22H28ClN3O
Molecular Weight385.94 g/mol
Exact Mass385.19
IUPAC Name1-(9-methyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)-3-(propylamino)propan-1-one;hydrochloride
SMILESCCCNCCC(=O)N1c2ccccc2N2CCc3cccc(c32)C1C.Cl
InChIInChI=1S/C22H27N3O.ClH/c1-3-13-23-14-11-21(26)25-16(2)18-8-6-7-17-12-15-24(22(17)18)19-9-4-5-10-20(19)25;/h4-10,16,23H,3,11-15H2,1-2H3;1H
InChIKeyIRFSKVFLNOMLDX-UHFFFAOYSA-N
XLogP4.60
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.94
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(9-methyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)-3-(propylamino)propan-1-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(9-methyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)-3-(propylamino)propan-1-one;hydrochloride?
The IUPAC name of 1-(9-methyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)-3-(propylamino)propan-1-one;hydrochloride (CID 45264084) is 1-(9-methyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)-3-(propylamino)propan-1-one;hydrochloride.
What is the SMILES notation for 1-(9-methyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)-3-(propylamino)propan-1-one;hydrochloride?
The canonical SMILES for 1-(9-methyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)-3-(propylamino)propan-1-one;hydrochloride is CCCNCCC(=O)N1c2ccccc2N2CCc3cccc(c32)C1C.Cl.
What is the InChIKey of 1-(9-methyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)-3-(propylamino)propan-1-one;hydrochloride?
The InChIKey is IRFSKVFLNOMLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O.ClH/c1-3-13-23-14-11-21(26)25-16(2)18-8-6-7-17-12-15-24(22(17)18)19-9-4-5-10-20(19)25;/h4-10,16,23H,3,11-15H2,1-2H3;1H.
What are the key properties of 1-(9-methyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)-3-(propylamino)propan-1-one;hydrochloride?
1-(9-methyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)-3-(propylamino)propan-1-one;hydrochloride has a molecular weight of 385.94 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-methyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)-3-(propylamino)propan-1-one;hydrochloride is sourced from PubChem (CID 45264084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).