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

C29H31NO3 — CID 10433426

IUPAC(15R,16S)-16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
SMILESO=C(O)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H31NO3/c31-27(30-15-29-12-16-9-17(13-29)11-18(10-16)14-29)25-23-19-5-1-3-7-21(19)24(26(25)28(32)33)22-8-4-2-6-20(22)23/h1-8,16-18,23-26H,9-15H2,(H,30,31)(H,32,33)/t16?,17?,18?,23?,24?,25-,26+,29?/m0/s1
InChIKeyLJICKOHUCGTRKC-MCMYSHFBSA-N
MW441.57 g/mol
LogP4.93
Rot. Bonds4

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

(15R,16S)-16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid (PubChem CID 10433426) has the molecular formula C29H31NO3 and a molecular weight of 441.57 g/mol. Its IUPAC name is (15R,16S)-16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid.

Molecular Properties

Compound Name(15R,16S)-16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
PubChem CID10433426
Molecular FormulaC29H31NO3
Molecular Weight441.57 g/mol
Exact Mass441.23
IUPAC Name(15R,16S)-16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
SMILESO=C(O)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H31NO3/c31-27(30-15-29-12-16-9-17(13-29)11-18(10-16)14-29)25-23-19-5-1-3-7-21(19)24(26(25)28(32)33)22-8-4-2-6-20(22)23/h1-8,16-18,23-26H,9-15H2,(H,30,31)(H,32,33)/t16?,17?,18?,23?,24?,25-,26+,29?/m0/s1
InChIKeyLJICKOHUCGTRKC-MCMYSHFBSA-N
XLogP4.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (15R,16S)-16-(1-adamantylmethylcarbamoyl)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

N-(1-adamantylmethyl)-9H-xanthene-9-carboxamide
CID 3584771
(1S,2S,4S,5R,6S,7R)-7-(1-adamantylmethylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 98047471
(1S,2R,3S,4R)-3-(1-adamantylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51706353
16-(benzylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 6611403
4-[[(2S)-2-[[16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-phenylpropanoyl]amino]phthalic acid
CID 10676550
5-[[(2S)-2-[[16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]benzene-1,3-dicarboxylic acid
CID 10842873
5-[[(2S)-2-[[16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]amino]benzene-1,3-dicarboxylic acid
CID 10818974
dibenzyl 5-[[(2R)-2-[[(15R,16S)-16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 10843506
N-(1-adamantylmethyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 59658239
5-[[(2S)-2-[[16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-(3-fluorophenyl)propanoyl]amino]benzene-1,3-dicarboxylic acid
CID 10581031
dibenzyl 5-[[(2S)-1-[(15R,16S)-16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]pyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylate
CID 10509897
N-(1-adamantylmethyl)-4-phenylpiperazine-1-carboxamide
CID 8669555

Frequently Asked Questions

What is the IUPAC name of (15R,16S)-16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
The IUPAC name of (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) is (15R,16S)-16-(1-adamantylmethylcarbamoyl)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 (15R,16S)-16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
The canonical SMILES for (15R,16S)-16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid is O=C(O)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (15R,16S)-16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
The InChIKey is LJICKOHUCGTRKC-MCMYSHFBSA-N. The full InChI is InChI=1S/C29H31NO3/c31-27(30-15-29-12-16-9-17(13-29)11-18(10-16)14-29)25-23-19-5-1-3-7-21(19)24(26(25)28(32)33)22-8-4-2-6-20(22)23/h1-8,16-18,23-26H,9-15H2,(H,30,31)(H,32,33)/t16?,17?,18?,23?,24?,25-,26+,29?/m0/s1.
What are the key properties of (15R,16S)-16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
(15R,16S)-16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid has a molecular weight of 441.57 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (15R,16S)-16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid is sourced from PubChem (CID 10433426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).