4-[(8aS)-2-[2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid

C27H34N2O3 — CID 139312872

IUPAC4-[(8aS)-2-[2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
SMILESCC1(C)C(c2ccc(C(=O)O)cc2)=CC[C@]2(C)CN(C(=O)CN3C[C@@H]4CC[C@H]3C4)CC=C12
InChIInChI=1S/C27H34N2O3/c1-26(2)22(19-5-7-20(8-6-19)25(31)32)10-12-27(3)17-28(13-11-23(26)27)24(30)16-29-15-18-4-9-21(29)14-18/h5-8,10-11,18,21H,4,9,12-17H2,1-3H3,(H,31,32)/t18-,21+,27-/m1/s1
InChIKeyCXIQRZMERMZGQZ-OGHKIJNOSA-N
MW434.58 g/mol
LogP4.46
Rot. Bonds4

About 4-[(8aS)-2-[2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid

4-[(8aS)-2-[2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid (PubChem CID 139312872) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is 4-[(8aS)-2-[2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[(8aS)-2-[2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
PubChem CID139312872
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Name4-[(8aS)-2-[2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
SMILESCC1(C)C(c2ccc(C(=O)O)cc2)=CC[C@]2(C)CN(C(=O)CN3C[C@@H]4CC[C@H]3C4)CC=C12
InChIInChI=1S/C27H34N2O3/c1-26(2)22(19-5-7-20(8-6-19)25(31)32)10-12-27(3)17-28(13-11-23(26)27)24(30)16-29-15-18-4-9-21(29)14-18/h5-8,10-11,18,21H,4,9,12-17H2,1-3H3,(H,31,32)/t18-,21+,27-/m1/s1
InChIKeyCXIQRZMERMZGQZ-OGHKIJNOSA-N
XLogP4.46
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(8aS)-2-[2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
The IUPAC name of 4-[(8aS)-2-[2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid (CID 139312872) is 4-[(8aS)-2-[2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid.
What is the SMILES notation for 4-[(8aS)-2-[2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
The canonical SMILES for 4-[(8aS)-2-[2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid is CC1(C)C(c2ccc(C(=O)O)cc2)=CC[C@]2(C)CN(C(=O)CN3C[C@@H]4CC[C@H]3C4)CC=C12.
What is the InChIKey of 4-[(8aS)-2-[2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
The InChIKey is CXIQRZMERMZGQZ-OGHKIJNOSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-26(2)22(19-5-7-20(8-6-19)25(31)32)10-12-27(3)17-28(13-11-23(26)27)24(30)16-29-15-18-4-9-21(29)14-18/h5-8,10-11,18,21H,4,9,12-17H2,1-3H3,(H,31,32)/t18-,21+,27-/m1/s1.
What are the key properties of 4-[(8aS)-2-[2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?
4-[(8aS)-2-[2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid has a molecular weight of 434.58 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8aS)-2-[2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid is sourced from PubChem (CID 139312872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).