(1S,5R)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide

C24H35NO2 — CID 127037831

IUPAC(1S,5R)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide
SMILESCC(C)C1=CC[C@H](C(=O)NCC2CCC3CC2C3(C)C)[C@@]12C=CC(=O)CC2
InChIInChI=1S/C24H35NO2/c1-15(2)19-7-8-20(24(19)11-9-18(26)10-12-24)22(27)25-14-16-5-6-17-13-21(16)23(17,3)4/h7,9,11,15-17,20-21H,5-6,8,10,12-14H2,1-4H3,(H,25,27)/t16?,17?,20-,21?,24-/m1/s1
InChIKeyUJXOMZLXTJJELJ-CLHTUNCFSA-N
MW369.55 g/mol
LogP4.68
Rot. Bonds4

About (1S,5R)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide

(1S,5R)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide (PubChem CID 127037831) has the molecular formula C24H35NO2 and a molecular weight of 369.55 g/mol. Its IUPAC name is (1S,5R)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide.

Molecular Properties

Compound Name(1S,5R)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide
PubChem CID127037831
Molecular FormulaC24H35NO2
Molecular Weight369.55 g/mol
Exact Mass369.27
IUPAC Name(1S,5R)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide
SMILESCC(C)C1=CC[C@H](C(=O)NCC2CCC3CC2C3(C)C)[C@@]12C=CC(=O)CC2
InChIInChI=1S/C24H35NO2/c1-15(2)19-7-8-20(24(19)11-9-18(26)10-12-24)22(27)25-14-16-5-6-17-13-21(16)23(17,3)4/h7,9,11,15-17,20-21H,5-6,8,10,12-14H2,1-4H3,(H,25,27)/t16?,17?,20-,21?,24-/m1/s1
InChIKeyUJXOMZLXTJJELJ-CLHTUNCFSA-N
XLogP4.68
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,5R)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide?
The IUPAC name of (1S,5R)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide (CID 127037831) is (1S,5R)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide.
What is the SMILES notation for (1S,5R)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide?
The canonical SMILES for (1S,5R)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide is CC(C)C1=CC[C@H](C(=O)NCC2CCC3CC2C3(C)C)[C@@]12C=CC(=O)CC2.
What is the InChIKey of (1S,5R)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide?
The InChIKey is UJXOMZLXTJJELJ-CLHTUNCFSA-N. The full InChI is InChI=1S/C24H35NO2/c1-15(2)19-7-8-20(24(19)11-9-18(26)10-12-24)22(27)25-14-16-5-6-17-13-21(16)23(17,3)4/h7,9,11,15-17,20-21H,5-6,8,10,12-14H2,1-4H3,(H,25,27)/t16?,17?,20-,21?,24-/m1/s1.
What are the key properties of (1S,5R)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide?
(1S,5R)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide has a molecular weight of 369.55 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide is sourced from PubChem (CID 127037831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).