4-[(3-hydroxyphenyl)-(10-prop-2-enyl-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl)methyl]-N,N-dimethylbenzamide

C27H33N3O2 — CID 53258065

IUPAC4-[(3-hydroxyphenyl)-(10-prop-2-enyl-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl)methyl]-N,N-dimethylbenzamide
SMILESC=CCN1C2CCC1C1CCC2N1C(c1ccc(C(=O)N(C)C)cc1)c1cccc(O)c1
InChIInChI=1S/C27H33N3O2/c1-4-16-29-22-12-13-23(29)25-15-14-24(22)30(25)26(20-6-5-7-21(31)17-20)18-8-10-19(11-9-18)27(32)28(2)3/h4-11,17,22-26,31H,1,12-16H2,2-3H3
InChIKeyUPBJMUAOAAEUPW-UHFFFAOYSA-N
MW431.58 g/mol
LogP4.05
Rot. Bonds6

About 4-[(3-hydroxyphenyl)-(10-prop-2-enyl-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl)methyl]-N,N-dimethylbenzamide

4-[(3-hydroxyphenyl)-(10-prop-2-enyl-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl)methyl]-N,N-dimethylbenzamide (PubChem CID 53258065) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 4-[(3-hydroxyphenyl)-(10-prop-2-enyl-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl)methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[(3-hydroxyphenyl)-(10-prop-2-enyl-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl)methyl]-N,N-dimethylbenzamide
PubChem CID53258065
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Name4-[(3-hydroxyphenyl)-(10-prop-2-enyl-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl)methyl]-N,N-dimethylbenzamide
SMILESC=CCN1C2CCC1C1CCC2N1C(c1ccc(C(=O)N(C)C)cc1)c1cccc(O)c1
InChIInChI=1S/C27H33N3O2/c1-4-16-29-22-12-13-23(29)25-15-14-24(22)30(25)26(20-6-5-7-21(31)17-20)18-8-10-19(11-9-18)27(32)28(2)3/h4-11,17,22-26,31H,1,12-16H2,2-3H3
InChIKeyUPBJMUAOAAEUPW-UHFFFAOYSA-N
XLogP4.05
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.05
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 4-[(3-hydroxyphenyl)-(10-prop-2-enyl-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl)methyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[(3-hydroxyphenyl)-(10-prop-2-enyl-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl)methyl]-N,N-dimethylbenzamide (CID 53258065) is 4-[(3-hydroxyphenyl)-(10-prop-2-enyl-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl)methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[(3-hydroxyphenyl)-(10-prop-2-enyl-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl)methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[(3-hydroxyphenyl)-(10-prop-2-enyl-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl)methyl]-N,N-dimethylbenzamide is C=CCN1C2CCC1C1CCC2N1C(c1ccc(C(=O)N(C)C)cc1)c1cccc(O)c1.
What is the InChIKey of 4-[(3-hydroxyphenyl)-(10-prop-2-enyl-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl)methyl]-N,N-dimethylbenzamide?
The InChIKey is UPBJMUAOAAEUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-4-16-29-22-12-13-23(29)25-15-14-24(22)30(25)26(20-6-5-7-21(31)17-20)18-8-10-19(11-9-18)27(32)28(2)3/h4-11,17,22-26,31H,1,12-16H2,2-3H3.
What are the key properties of 4-[(3-hydroxyphenyl)-(10-prop-2-enyl-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl)methyl]-N,N-dimethylbenzamide?
4-[(3-hydroxyphenyl)-(10-prop-2-enyl-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl)methyl]-N,N-dimethylbenzamide has a molecular weight of 431.58 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxyphenyl)-(10-prop-2-enyl-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl)methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 53258065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).