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

C22H28ClN3O — CID 3057658

IUPAC4-(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
SMILESCC1c2cccc3c2N(CC3)c2ccccc2N1C(=O)CCCN(C)C.Cl
InChIInChI=1S/C22H27N3O.ClH/c1-16-18-9-6-8-17-13-15-24(22(17)18)19-10-4-5-11-20(19)25(16)21(26)12-7-14-23(2)3;/h4-6,8-11,16H,7,12-15H2,1-3H3;1H
InChIKeyXPGPHGCYQOVVQP-UHFFFAOYSA-N
MW385.94 g/mol
LogP4.55
Rot. Bonds4

About 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

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 (PubChem CID 3057658) has the molecular formula C22H28ClN3O and a molecular weight of 385.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID3057658
Molecular FormulaC22H28ClN3O
Molecular Weight385.94 g/mol
Exact Mass385.19
IUPAC Name4-(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
SMILESCC1c2cccc3c2N(CC3)c2ccccc2N1C(=O)CCCN(C)C.Cl
InChIInChI=1S/C22H27N3O.ClH/c1-16-18-9-6-8-17-13-15-24(22(17)18)19-10-4-5-11-20(19)25(16)21(26)12-7-14-23(2)3;/h4-6,8-11,16H,7,12-15H2,1-3H3;1H
InChIKeyXPGPHGCYQOVVQP-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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1c2cccc3c2N(CC3)c2ccccc2N1C(=O)CCCN(C)C.Cl.
What is the InChIKey of 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?
The InChIKey is XPGPHGCYQOVVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O.ClH/c1-16-18-9-6-8-17-13-15-24(22(17)18)19-10-4-5-11-20(19)25(16)21(26)12-7-14-23(2)3;/h4-6,8-11,16H,7,12-15H2,1-3H3;1H.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 3057658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).