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

C25H21NO3 — CID 6611403

IUPAC16-(benzylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
SMILESO=C(O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NCc1ccccc1
InChIInChI=1S/C25H21NO3/c27-24(26-14-15-8-2-1-3-9-15)22-20-16-10-4-6-12-18(16)21(23(22)25(28)29)19-13-7-5-11-17(19)20/h1-13,20-23H,14H2,(H,26,27)(H,28,29)
InChIKeyKLSNECTWBZBEPH-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.91
Rot. Bonds4

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

16-(benzylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid (PubChem CID 6611403) has the molecular formula C25H21NO3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 16-(benzylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid.

Molecular Properties

Compound Name16-(benzylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
PubChem CID6611403
Molecular FormulaC25H21NO3
Molecular Weight383.45 g/mol
Exact Mass383.15
IUPAC Name16-(benzylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
SMILESO=C(O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NCc1ccccc1
InChIInChI=1S/C25H21NO3/c27-24(26-14-15-8-2-1-3-9-15)22-20-16-10-4-6-12-18(16)21(23(22)25(28)29)19-13-7-5-11-17(19)20/h1-13,20-23H,14H2,(H,26,27)(H,28,29)
InChIKeyKLSNECTWBZBEPH-UHFFFAOYSA-N
XLogP3.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 16-(benzylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid with MolForge

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Related Compounds

cis-(2S,3R)-N-benzyl-2,3-diphenylcyclopropane-1-carboxamide
CID 101216317
(1S,2R,3S,4R)-3-(benzylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11869079
(1S,2R,3R,4R)-3-(benzylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11869081
(1S,2R,4S,5S,6R,7R)-7-(benzylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 124718862
(15R,16S)-16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 10433426
N-benzyladamantane-2-carboxamide
CID 51191471
cis-(1R,2S)-2-(benzylcarbamoyl)cyclopropane-1-carboxylic acid
CID 51776902
(2S)-N-benzyl-2-methylcyclopropane-1-carboxamide
CID 164843692
N-benzylcyclopentanecarboxamide
CID 835634
N-benzylcyclobutanecarboxamide
CID 730128
(1R,2S,3S,4S)-3-(benzylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 11859332
(1S,2S,3R,4R)-3-amino-N-benzylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 130757036

Frequently Asked Questions

What is the IUPAC name of 16-(benzylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
The IUPAC name of 16-(benzylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid (CID 6611403) is 16-(benzylcarbamoyl)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-(benzylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
The canonical SMILES for 16-(benzylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid is O=C(O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NCc1ccccc1.
What is the InChIKey of 16-(benzylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
The InChIKey is KLSNECTWBZBEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO3/c27-24(26-14-15-8-2-1-3-9-15)22-20-16-10-4-6-12-18(16)21(23(22)25(28)29)19-13-7-5-11-17(19)20/h1-13,20-23H,14H2,(H,26,27)(H,28,29).
What are the key properties of 16-(benzylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
16-(benzylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid has a molecular weight of 383.45 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(benzylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid is sourced from PubChem (CID 6611403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).