3-[3-[7-(4-carboxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-adamantyl]adamantane-1-carboxylic acid

C38H43NO6 — CID 58493885

IUPAC3-[3-[7-(4-carboxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-adamantyl]adamantane-1-carboxylic acid
SMILESO=C(O)c1ccc(Oc2ccc3c(c2)CN(C(=O)C24CC5CC(C2)CC(C26CC7CC(CC(C(=O)O)(C7)C2)C6)(C5)C4)CC3)cc1
InChIInChI=1S/C38H43NO6/c40-32(41)28-2-4-30(5-3-28)45-31-6-1-27-7-8-39(20-29(27)11-31)33(42)35-12-23-9-24(13-35)17-37(16-23,21-35)38-18-25-10-26(19-38)15-36(14-25,22-38)34(43)44/h1-6,11,23-26H,7-10,12-22H2,(H,40,41)(H,43,44)
InChIKeyILPVPKXMSCBSMJ-UHFFFAOYSA-N
MW609.76 g/mol
LogP7.32
Rot. Bonds6

About 3-[3-[7-(4-carboxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-adamantyl]adamantane-1-carboxylic acid

3-[3-[7-(4-carboxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-adamantyl]adamantane-1-carboxylic acid (PubChem CID 58493885) has the molecular formula C38H43NO6 and a molecular weight of 609.76 g/mol. Its IUPAC name is 3-[3-[7-(4-carboxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-adamantyl]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-[7-(4-carboxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-adamantyl]adamantane-1-carboxylic acid
PubChem CID58493885
Molecular FormulaC38H43NO6
Molecular Weight609.76 g/mol
Exact Mass609.31
IUPAC Name3-[3-[7-(4-carboxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-adamantyl]adamantane-1-carboxylic acid
SMILESO=C(O)c1ccc(Oc2ccc3c(c2)CN(C(=O)C24CC5CC(C2)CC(C26CC7CC(CC(C(=O)O)(C7)C2)C6)(C5)C4)CC3)cc1
InChIInChI=1S/C38H43NO6/c40-32(41)28-2-4-30(5-3-28)45-31-6-1-27-7-8-39(20-29(27)11-31)33(42)35-12-23-9-24(13-35)17-37(16-23,21-35)38-18-25-10-26(19-38)15-36(14-25,22-38)34(43)44/h1-6,11,23-26H,7-10,12-22H2,(H,40,41)(H,43,44)
InChIKeyILPVPKXMSCBSMJ-UHFFFAOYSA-N
XLogP7.32
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.76
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[7-(4-carboxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-adamantyl]adamantane-1-carboxylic acid?
The IUPAC name of 3-[3-[7-(4-carboxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-adamantyl]adamantane-1-carboxylic acid (CID 58493885) is 3-[3-[7-(4-carboxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-adamantyl]adamantane-1-carboxylic acid.
What is the SMILES notation for 3-[3-[7-(4-carboxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-adamantyl]adamantane-1-carboxylic acid?
The canonical SMILES for 3-[3-[7-(4-carboxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-adamantyl]adamantane-1-carboxylic acid is O=C(O)c1ccc(Oc2ccc3c(c2)CN(C(=O)C24CC5CC(C2)CC(C26CC7CC(CC(C(=O)O)(C7)C2)C6)(C5)C4)CC3)cc1.
What is the InChIKey of 3-[3-[7-(4-carboxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-adamantyl]adamantane-1-carboxylic acid?
The InChIKey is ILPVPKXMSCBSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43NO6/c40-32(41)28-2-4-30(5-3-28)45-31-6-1-27-7-8-39(20-29(27)11-31)33(42)35-12-23-9-24(13-35)17-37(16-23,21-35)38-18-25-10-26(19-38)15-36(14-25,22-38)34(43)44/h1-6,11,23-26H,7-10,12-22H2,(H,40,41)(H,43,44).
What are the key properties of 3-[3-[7-(4-carboxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-adamantyl]adamantane-1-carboxylic acid?
3-[3-[7-(4-carboxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-adamantyl]adamantane-1-carboxylic acid has a molecular weight of 609.76 g/mol, XLogP of 7.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[7-(4-carboxyphenoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-adamantyl]adamantane-1-carboxylic acid is sourced from PubChem (CID 58493885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).