4-[(6,7-dimethoxynaphthalen-2-yl)methylcarbamoyl]cubane-1-carboxylic acid

C23H21NO5 — CID 167903679

IUPAC4-[(6,7-dimethoxynaphthalen-2-yl)methylcarbamoyl]cubane-1-carboxylic acid
SMILESCOc1cc2ccc(CNC(=O)C34C5C6C3C3C4C5C63C(=O)O)cc2cc1OC
InChIInChI=1S/C23H21NO5/c1-28-12-6-10-4-3-9(5-11(10)7-13(12)29-2)8-24-20(25)22-14-17-15(22)19-16(22)18(14)23(17,19)21(26)27/h3-7,14-19H,8H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyLIBONFUGZHYKIG-UHFFFAOYSA-N
MW391.42 g/mol
LogP2.30
Rot. Bonds6

About 4-[(6,7-dimethoxynaphthalen-2-yl)methylcarbamoyl]cubane-1-carboxylic acid

4-[(6,7-dimethoxynaphthalen-2-yl)methylcarbamoyl]cubane-1-carboxylic acid (PubChem CID 167903679) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is 4-[(6,7-dimethoxynaphthalen-2-yl)methylcarbamoyl]cubane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(6,7-dimethoxynaphthalen-2-yl)methylcarbamoyl]cubane-1-carboxylic acid
PubChem CID167903679
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Name4-[(6,7-dimethoxynaphthalen-2-yl)methylcarbamoyl]cubane-1-carboxylic acid
SMILESCOc1cc2ccc(CNC(=O)C34C5C6C3C3C4C5C63C(=O)O)cc2cc1OC
InChIInChI=1S/C23H21NO5/c1-28-12-6-10-4-3-9(5-11(10)7-13(12)29-2)8-24-20(25)22-14-17-15(22)19-16(22)18(14)23(17,19)21(26)27/h3-7,14-19H,8H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyLIBONFUGZHYKIG-UHFFFAOYSA-N
XLogP2.30
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62097486
1-[(3,4-dimethoxyphenyl)methyl]-3-[(6-methoxynaphthalen-2-yl)methyl]urea
CID 41182139
N-[(6,7-dimethoxynaphthalen-2-yl)methyl]ethanamine;hydrochloride
CID 20541787
(6-methoxynaphthalen-2-yl)methylcarbamic acid
CID 115170918
1-[(3,4-dimethoxyphenyl)methyl]-3-naphthalen-2-ylurea
CID 38167516
(3,4-dimethoxyphenyl)methylcarbamothioic S-acid
CID 115169922
1-amino-N-[(3,4-dimethoxyphenyl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119263568
2-(6,7-dimethoxynaphthalen-2-yl)ethanol
CID 12849270
2,2-dichloro-N-[(6-methoxynaphthalen-2-yl)methyl]-1-methylcyclopropane-1-carboxamide
CID 46699697
1-[(4-chlorophenyl)methyl]-3-[(6-methoxynaphthalen-2-yl)methyl]urea
CID 46699791
1-(2-hydroxyethyl)-3-[(6-methoxynaphthalen-2-yl)methyl]urea
CID 110894111
1-[(6-methoxynaphthalen-2-yl)methyl]-3-propan-2-ylurea
CID 24612075

Frequently Asked Questions

What is the IUPAC name of 4-[(6,7-dimethoxynaphthalen-2-yl)methylcarbamoyl]cubane-1-carboxylic acid?
The IUPAC name of 4-[(6,7-dimethoxynaphthalen-2-yl)methylcarbamoyl]cubane-1-carboxylic acid (CID 167903679) is 4-[(6,7-dimethoxynaphthalen-2-yl)methylcarbamoyl]cubane-1-carboxylic acid.
What is the SMILES notation for 4-[(6,7-dimethoxynaphthalen-2-yl)methylcarbamoyl]cubane-1-carboxylic acid?
The canonical SMILES for 4-[(6,7-dimethoxynaphthalen-2-yl)methylcarbamoyl]cubane-1-carboxylic acid is COc1cc2ccc(CNC(=O)C34C5C6C3C3C4C5C63C(=O)O)cc2cc1OC.
What is the InChIKey of 4-[(6,7-dimethoxynaphthalen-2-yl)methylcarbamoyl]cubane-1-carboxylic acid?
The InChIKey is LIBONFUGZHYKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5/c1-28-12-6-10-4-3-9(5-11(10)7-13(12)29-2)8-24-20(25)22-14-17-15(22)19-16(22)18(14)23(17,19)21(26)27/h3-7,14-19H,8H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 4-[(6,7-dimethoxynaphthalen-2-yl)methylcarbamoyl]cubane-1-carboxylic acid?
4-[(6,7-dimethoxynaphthalen-2-yl)methylcarbamoyl]cubane-1-carboxylic acid has a molecular weight of 391.42 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6,7-dimethoxynaphthalen-2-yl)methylcarbamoyl]cubane-1-carboxylic acid is sourced from PubChem (CID 167903679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).