molecular hydrogen;(6Z)-3-phenyl-6-propylidenetetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide

C21H27NO — CID 162525571

IUPACmolecular hydrogen;(6Z)-3-phenyl-6-propylidenetetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide
SMILESCC/C=C1/C2CC3(C(N)=O)CC4(c5ccccc5)CC1C4(C2)C3.[H][H]
InChIInChI=1S/C21H25NO.H2/c1-2-6-16-14-9-19(18(22)23)12-20(15-7-4-3-5-8-15)11-17(16)21(20,10-14)13-19;/h3-8,14,17H,2,9-13H2,1H3,(H2,22,23);1H/b16-6-;
InChIKeyPMIMUGSQGWFWCN-NKBLJONXSA-N
MW309.45 g/mol
LogP4.20
Rot. Bonds3

About molecular hydrogen;(6Z)-3-phenyl-6-propylidenetetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide

molecular hydrogen;(6Z)-3-phenyl-6-propylidenetetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide (PubChem CID 162525571) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is molecular hydrogen;(6Z)-3-phenyl-6-propylidenetetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide.

Molecular Properties

Compound Namemolecular hydrogen;(6Z)-3-phenyl-6-propylidenetetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide
PubChem CID162525571
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Namemolecular hydrogen;(6Z)-3-phenyl-6-propylidenetetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide
SMILESCC/C=C1/C2CC3(C(N)=O)CC4(c5ccccc5)CC1C4(C2)C3.[H][H]
InChIInChI=1S/C21H25NO.H2/c1-2-6-16-14-9-19(18(22)23)12-20(15-7-4-3-5-8-15)11-17(16)21(20,10-14)13-19;/h3-8,14,17H,2,9-13H2,1H3,(H2,22,23);1H/b16-6-;
InChIKeyPMIMUGSQGWFWCN-NKBLJONXSA-N
XLogP4.20
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 molecular hydrogen;(6Z)-3-phenyl-6-propylidenetetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide?
The IUPAC name of molecular hydrogen;(6Z)-3-phenyl-6-propylidenetetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide (CID 162525571) is molecular hydrogen;(6Z)-3-phenyl-6-propylidenetetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide.
What is the SMILES notation for molecular hydrogen;(6Z)-3-phenyl-6-propylidenetetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide?
The canonical SMILES for molecular hydrogen;(6Z)-3-phenyl-6-propylidenetetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide is CC/C=C1/C2CC3(C(N)=O)CC4(c5ccccc5)CC1C4(C2)C3.[H][H].
What is the InChIKey of molecular hydrogen;(6Z)-3-phenyl-6-propylidenetetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide?
The InChIKey is PMIMUGSQGWFWCN-NKBLJONXSA-N. The full InChI is InChI=1S/C21H25NO.H2/c1-2-6-16-14-9-19(18(22)23)12-20(15-7-4-3-5-8-15)11-17(16)21(20,10-14)13-19;/h3-8,14,17H,2,9-13H2,1H3,(H2,22,23);1H/b16-6-;.
What are the key properties of molecular hydrogen;(6Z)-3-phenyl-6-propylidenetetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide?
molecular hydrogen;(6Z)-3-phenyl-6-propylidenetetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide has a molecular weight of 309.45 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;(6Z)-3-phenyl-6-propylidenetetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide is sourced from PubChem (CID 162525571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).