1-[9-[3-(dimethylamino)propyl]-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl]ethanone;hydrochloride

C22H28ClN3O — CID 14156726

IUPAC1-[9-[3-(dimethylamino)propyl]-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl]ethanone;hydrochloride
SMILESCC(=O)N1c2ccccc2N2CCc3cccc(c32)C1CCCN(C)C.Cl
InChIInChI=1S/C22H27N3O.ClH/c1-16(26)25-19(12-7-14-23(2)3)18-9-6-8-17-13-15-24(22(17)18)20-10-4-5-11-21(20)25;/h4-6,8-11,19H,7,12-15H2,1-3H3;1H
InChIKeyDDZUQFHHYYBWDT-UHFFFAOYSA-N
MW385.94 g/mol
LogP4.55
Rot. Bonds4

About 1-[9-[3-(dimethylamino)propyl]-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl]ethanone;hydrochloride

1-[9-[3-(dimethylamino)propyl]-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl]ethanone;hydrochloride (PubChem CID 14156726) has the molecular formula C22H28ClN3O and a molecular weight of 385.94 g/mol. Its IUPAC name is 1-[9-[3-(dimethylamino)propyl]-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[9-[3-(dimethylamino)propyl]-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl]ethanone;hydrochloride
PubChem CID14156726
Molecular FormulaC22H28ClN3O
Molecular Weight385.94 g/mol
Exact Mass385.19
IUPAC Name1-[9-[3-(dimethylamino)propyl]-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl]ethanone;hydrochloride
SMILESCC(=O)N1c2ccccc2N2CCc3cccc(c32)C1CCCN(C)C.Cl
InChIInChI=1S/C22H27N3O.ClH/c1-16(26)25-19(12-7-14-23(2)3)18-9-6-8-17-13-15-24(22(17)18)20-10-4-5-11-21(20)25;/h4-6,8-11,19H,7,12-15H2,1-3H3;1H
InChIKeyDDZUQFHHYYBWDT-UHFFFAOYSA-N
XLogP4.55
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.94
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

4-(dimethylamino)-1-(9-methyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)butan-1-one;hydrochloride
CID 3057658
[9-(3-aminopropyl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaene-8-carbonyl]-trimethylazanium
CID 54190251
1-[11-[3-(dimethylamino)propyl]-6,11-dihydrobenzo[c][1]benzazepin-5-yl]ethanone
CID 3052831
1-acetyl-N-[2-(dimethylamino)ethyl]-2,3-dihydroindole-2-carboxamide
CID 53299064
1-(1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-9-yl)-N-methylmethanamine
CID 14156741
(E)-but-2-enedioic acid;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride
CID 67276536
1-[(3S)-4-acetyl-3-methyl-2,3-dihydroquinoxalin-1-yl]-3-(dimethylamino)propan-1-one
CID 118079826
2-[3-(dimethylamino)propyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-6-ol;hydrobromide
CID 22619637
(5S)-11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepine-5-carboxamide
CID 40526895
3-(1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)-N-methylpropan-1-amine
CID 3057673
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrate;hydrochloride
CID 90158861
3-(1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)propan-1-ol
CID 12685800

Frequently Asked Questions

What is the IUPAC name of 1-[9-[3-(dimethylamino)propyl]-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl]ethanone;hydrochloride?
The IUPAC name of 1-[9-[3-(dimethylamino)propyl]-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl]ethanone;hydrochloride (CID 14156726) is 1-[9-[3-(dimethylamino)propyl]-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[9-[3-(dimethylamino)propyl]-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[9-[3-(dimethylamino)propyl]-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl]ethanone;hydrochloride is CC(=O)N1c2ccccc2N2CCc3cccc(c32)C1CCCN(C)C.Cl.
What is the InChIKey of 1-[9-[3-(dimethylamino)propyl]-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl]ethanone;hydrochloride?
The InChIKey is DDZUQFHHYYBWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O.ClH/c1-16(26)25-19(12-7-14-23(2)3)18-9-6-8-17-13-15-24(22(17)18)20-10-4-5-11-21(20)25;/h4-6,8-11,19H,7,12-15H2,1-3H3;1H.
What are the key properties of 1-[9-[3-(dimethylamino)propyl]-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl]ethanone;hydrochloride?
1-[9-[3-(dimethylamino)propyl]-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl]ethanone;hydrochloride has a molecular weight of 385.94 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[3-(dimethylamino)propyl]-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl]ethanone;hydrochloride is sourced from PubChem (CID 14156726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).