16-[bis(2-methylpropyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid

C26H31NO3 — CID 2884866

IUPAC16-[bis(2-methylpropyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
SMILESCC(C)CN(CC(C)C)C(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)O
InChIInChI=1S/C26H31NO3/c1-15(2)13-27(14-16(3)4)25(28)23-21-17-9-5-7-11-19(17)22(24(23)26(29)30)20-12-8-6-10-18(20)21/h5-12,15-16,21-24H,13-14H2,1-4H3,(H,29,30)
InChIKeyWEHGXEFRQQZVBQ-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.74
Rot. Bonds6

About 16-[bis(2-methylpropyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid

16-[bis(2-methylpropyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid (PubChem CID 2884866) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is 16-[bis(2-methylpropyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid.

Molecular Properties

Compound Name16-[bis(2-methylpropyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
PubChem CID2884866
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC Name16-[bis(2-methylpropyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
SMILESCC(C)CN(CC(C)C)C(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)O
InChIInChI=1S/C26H31NO3/c1-15(2)13-27(14-16(3)4)25(28)23-21-17-9-5-7-11-19(17)22(24(23)26(29)30)20-12-8-6-10-18(20)21/h5-12,15-16,21-24H,13-14H2,1-4H3,(H,29,30)
InChIKeyWEHGXEFRQQZVBQ-UHFFFAOYSA-N
XLogP4.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 16-[bis(2-methylpropyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
The IUPAC name of 16-[bis(2-methylpropyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid (CID 2884866) is 16-[bis(2-methylpropyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid.
What is the SMILES notation for 16-[bis(2-methylpropyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
The canonical SMILES for 16-[bis(2-methylpropyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid is CC(C)CN(CC(C)C)C(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)O.
What is the InChIKey of 16-[bis(2-methylpropyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
The InChIKey is WEHGXEFRQQZVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO3/c1-15(2)13-27(14-16(3)4)25(28)23-21-17-9-5-7-11-19(17)22(24(23)26(29)30)20-12-8-6-10-18(20)21/h5-12,15-16,21-24H,13-14H2,1-4H3,(H,29,30).
What are the key properties of 16-[bis(2-methylpropyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
16-[bis(2-methylpropyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid has a molecular weight of 405.54 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[bis(2-methylpropyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid is sourced from PubChem (CID 2884866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).