16-(naphthalen-1-ylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid

C29H23NO3 — CID 15297878

IUPAC16-(naphthalen-1-ylmethylcarbamoyl)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)NCc1cccc2ccccc12
InChIInChI=1S/C29H23NO3/c31-28(30-16-18-10-7-9-17-8-1-2-11-19(17)18)26-24-20-12-3-5-14-22(20)25(27(26)29(32)33)23-15-6-4-13-21(23)24/h1-15,24-27H,16H2,(H,30,31)(H,32,33)
InChIKeyHRTXTRXQAJEBMK-UHFFFAOYSA-N
MW433.51 g/mol
LogP5.06
Rot. Bonds4

About 16-(naphthalen-1-ylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid

16-(naphthalen-1-ylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid (PubChem CID 15297878) has the molecular formula C29H23NO3 and a molecular weight of 433.51 g/mol. Its IUPAC name is 16-(naphthalen-1-ylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid.

Molecular Properties

Compound Name16-(naphthalen-1-ylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
PubChem CID15297878
Molecular FormulaC29H23NO3
Molecular Weight433.51 g/mol
Exact Mass433.17
IUPAC Name16-(naphthalen-1-ylmethylcarbamoyl)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)NCc1cccc2ccccc12
InChIInChI=1S/C29H23NO3/c31-28(30-16-18-10-7-9-17-8-1-2-11-19(17)18)26-24-20-12-3-5-14-22(20)25(27(26)29(32)33)23-15-6-4-13-21(23)24/h1-15,24-27H,16H2,(H,30,31)(H,32,33)
InChIKeyHRTXTRXQAJEBMK-UHFFFAOYSA-N
XLogP5.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 16-(naphthalen-1-ylmethylcarbamoyl)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

2-(benzhydrylcarbamoyl)cyclohexane-1-carboxylic Acid
CID 4314943
2-(Benzylcarbamoyl)cyclohexanecarboxylic acid
CID 2841812
3-hydroxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)adamantane-1-carboxamide
CID 4877851
(S)-(-)-N-[1-(1-Naphthyl)ethyl]succinamic acid
CID 10683518
(R)-3-(2-naphthamido)-4-m-tolylbutanoic acid
CID 46884013
4-[(1-Adamantylmethyl)amino]-3-(4-methylbenzyl)-4-oxobutanoic acid
CID 4920604
16-(1-Adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 15249830
16-(2-Adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 44347142
16-(Anilinocarbonyl)tetracyclo[6.6.2.0~2,7~.0~9,14~]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 2832414
2-(4-Methyl-benzylcarbamoyl)-cyclohexanecarboxylic acid
CID 307336
3-(1-Adamantylmethylcarbamoyl)naphthalene-2-carboxylic acid
CID 10618720
(R)-(+)-N-[1-(1-Naphthyl)ethyl]succinamic acid
CID 16213040

Frequently Asked Questions

What is the IUPAC name of 16-(naphthalen-1-ylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
The IUPAC name of 16-(naphthalen-1-ylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid (CID 15297878) is 16-(naphthalen-1-ylmethylcarbamoyl)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-(naphthalen-1-ylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
The canonical SMILES for 16-(naphthalen-1-ylmethylcarbamoyl)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)NCc1cccc2ccccc12.
What is the InChIKey of 16-(naphthalen-1-ylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
The InChIKey is HRTXTRXQAJEBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NO3/c31-28(30-16-18-10-7-9-17-8-1-2-11-19(17)18)26-24-20-12-3-5-14-22(20)25(27(26)29(32)33)23-15-6-4-13-21(23)24/h1-15,24-27H,16H2,(H,30,31)(H,32,33).
What are the key properties of 16-(naphthalen-1-ylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
16-(naphthalen-1-ylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid has a molecular weight of 433.51 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(naphthalen-1-ylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid is sourced from PubChem (CID 15297878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).