(7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)-(4-prop-2-enylpiperazin-1-yl)methanone

C21H31N3O2 — CID 110201082

IUPAC(7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)-(4-prop-2-enylpiperazin-1-yl)methanone
SMILESC=CCN1CCN(C(=O)c2ccc3c(c2)C(O)CCCCCN3C)CC1
InChIInChI=1S/C21H31N3O2/c1-3-10-23-12-14-24(15-13-23)21(26)17-8-9-19-18(16-17)20(25)7-5-4-6-11-22(19)2/h3,8-9,16,20,25H,1,4-7,10-15H2,2H3
InChIKeyYYEXKVHPSBBVMF-UHFFFAOYSA-N
MW357.50 g/mol
LogP2.67
Rot. Bonds3

About (7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)-(4-prop-2-enylpiperazin-1-yl)methanone

(7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)-(4-prop-2-enylpiperazin-1-yl)methanone (PubChem CID 110201082) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is (7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)-(4-prop-2-enylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)-(4-prop-2-enylpiperazin-1-yl)methanone
PubChem CID110201082
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name(7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)-(4-prop-2-enylpiperazin-1-yl)methanone
SMILESC=CCN1CCN(C(=O)c2ccc3c(c2)C(O)CCCCCN3C)CC1
InChIInChI=1S/C21H31N3O2/c1-3-10-23-12-14-24(15-13-23)21(26)17-8-9-19-18(16-17)20(25)7-5-4-6-11-22(19)2/h3,8-9,16,20,25H,1,4-7,10-15H2,2H3
InChIKeyYYEXKVHPSBBVMF-UHFFFAOYSA-N
XLogP2.67
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)-(4-prop-2-enylpiperazin-1-yl)methanone?
The IUPAC name of (7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)-(4-prop-2-enylpiperazin-1-yl)methanone (CID 110201082) is (7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)-(4-prop-2-enylpiperazin-1-yl)methanone.
What is the SMILES notation for (7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)-(4-prop-2-enylpiperazin-1-yl)methanone?
The canonical SMILES for (7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)-(4-prop-2-enylpiperazin-1-yl)methanone is C=CCN1CCN(C(=O)c2ccc3c(c2)C(O)CCCCCN3C)CC1.
What is the InChIKey of (7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)-(4-prop-2-enylpiperazin-1-yl)methanone?
The InChIKey is YYEXKVHPSBBVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-3-10-23-12-14-24(15-13-23)21(26)17-8-9-19-18(16-17)20(25)7-5-4-6-11-22(19)2/h3,8-9,16,20,25H,1,4-7,10-15H2,2H3.
What are the key properties of (7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)-(4-prop-2-enylpiperazin-1-yl)methanone?
(7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)-(4-prop-2-enylpiperazin-1-yl)methanone has a molecular weight of 357.50 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)-(4-prop-2-enylpiperazin-1-yl)methanone is sourced from PubChem (CID 110201082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).