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

C26H34ClN3O — CID 3057655

IUPAC1-(9-cyclohexyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)-3-(dimethylamino)propan-1-one;hydrochloride
SMILESCN(C)CCC(=O)N1c2ccccc2N2CCc3cccc(c32)C1C1CCCCC1.Cl
InChIInChI=1S/C26H33N3O.ClH/c1-27(2)17-16-24(30)29-23-14-7-6-13-22(23)28-18-15-20-11-8-12-21(25(20)28)26(29)19-9-4-3-5-10-19;/h6-8,11-14,19,26H,3-5,9-10,15-18H2,1-2H3;1H
InChIKeyMFENNIKRWBEZRN-UHFFFAOYSA-N
MW440.03 g/mol
LogP5.72
Rot. Bonds4

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

1-(9-cyclohexyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)-3-(dimethylamino)propan-1-one;hydrochloride (PubChem CID 3057655) has the molecular formula C26H34ClN3O and a molecular weight of 440.03 g/mol. Its IUPAC name is 1-(9-cyclohexyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)-3-(dimethylamino)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(9-cyclohexyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)-3-(dimethylamino)propan-1-one;hydrochloride
PubChem CID3057655
Molecular FormulaC26H34ClN3O
Molecular Weight440.03 g/mol
Exact Mass439.24
IUPAC Name1-(9-cyclohexyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)-3-(dimethylamino)propan-1-one;hydrochloride
SMILESCN(C)CCC(=O)N1c2ccccc2N2CCc3cccc(c32)C1C1CCCCC1.Cl
InChIInChI=1S/C26H33N3O.ClH/c1-27(2)17-16-24(30)29-23-14-7-6-13-22(23)28-18-15-20-11-8-12-21(25(20)28)26(29)19-9-4-3-5-10-19;/h6-8,11-14,19,26H,3-5,9-10,15-18H2,1-2H3;1H
InChIKeyMFENNIKRWBEZRN-UHFFFAOYSA-N
XLogP5.72
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.03
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 1-(9-cyclohexyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)-3-(dimethylamino)propan-1-one;hydrochloride?
The IUPAC name of 1-(9-cyclohexyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)-3-(dimethylamino)propan-1-one;hydrochloride (CID 3057655) is 1-(9-cyclohexyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)-3-(dimethylamino)propan-1-one;hydrochloride.
What is the SMILES notation for 1-(9-cyclohexyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)-3-(dimethylamino)propan-1-one;hydrochloride?
The canonical SMILES for 1-(9-cyclohexyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)-3-(dimethylamino)propan-1-one;hydrochloride is CN(C)CCC(=O)N1c2ccccc2N2CCc3cccc(c32)C1C1CCCCC1.Cl.
What is the InChIKey of 1-(9-cyclohexyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)-3-(dimethylamino)propan-1-one;hydrochloride?
The InChIKey is MFENNIKRWBEZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O.ClH/c1-27(2)17-16-24(30)29-23-14-7-6-13-22(23)28-18-15-20-11-8-12-21(25(20)28)26(29)19-9-4-3-5-10-19;/h6-8,11-14,19,26H,3-5,9-10,15-18H2,1-2H3;1H.
What are the key properties of 1-(9-cyclohexyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)-3-(dimethylamino)propan-1-one;hydrochloride?
1-(9-cyclohexyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)-3-(dimethylamino)propan-1-one;hydrochloride has a molecular weight of 440.03 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-cyclohexyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)-3-(dimethylamino)propan-1-one;hydrochloride is sourced from PubChem (CID 3057655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).