methyl 6-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-ylcarbamoyl)pyridine-3-carboxylate

C21H22N2O3 — CID 67391040

IUPACmethyl 6-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-ylcarbamoyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)Nc2cc3c4c(c2)CCCC4CCC3)nc1
InChIInChI=1S/C21H22N2O3/c1-26-21(25)16-8-9-18(22-12-16)20(24)23-17-10-14-6-2-4-13-5-3-7-15(11-17)19(13)14/h8-13H,2-7H2,1H3,(H,23,24)
InChIKeyPMVXHFILCJBUCJ-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.88
Rot. Bonds3

About methyl 6-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-ylcarbamoyl)pyridine-3-carboxylate

methyl 6-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-ylcarbamoyl)pyridine-3-carboxylate (PubChem CID 67391040) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is methyl 6-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-ylcarbamoyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-ylcarbamoyl)pyridine-3-carboxylate
PubChem CID67391040
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Namemethyl 6-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-ylcarbamoyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)Nc2cc3c4c(c2)CCCC4CCC3)nc1
InChIInChI=1S/C21H22N2O3/c1-26-21(25)16-8-9-18(22-12-16)20(24)23-17-10-14-6-2-4-13-5-3-7-15(11-17)19(13)14/h8-13H,2-7H2,1H3,(H,23,24)
InChIKeyPMVXHFILCJBUCJ-UHFFFAOYSA-N
XLogP3.88
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 6-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-ylcarbamoyl)pyridine-3-carboxylate with MolForge

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Related Compounds

methyl 6-(3-tricyclo[8.4.1.05,15]pentadeca-1,3,5(15)-trienylcarbamoyl)pyridine-3-carboxylate
CID 67390999
methyl 6-(2,3-dihydro-1H-inden-5-ylcarbamoyl)pyridine-3-carboxylate
CID 32642819
methyl 5-[2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)acetyl]pyridine-2-carboxylate
CID 58420558
methyl 6-(cyclopentylcarbamoyl)pyridine-3-carboxylate
CID 31939115
methyl 6-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxylate
CID 33442469
methyl 6-[(3,4-dimethylphenyl)carbamoyl]pyridine-3-carboxylate
CID 31695014
6-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)pyridine-3-carboxylic acid
CID 58420605
methyl 4-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)-2-fluorobenzoate
CID 58420582
methyl 4-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)-2-methoxybenzoate
CID 58420614
methyl 6-[(3-fluoro-4-methylphenyl)carbamoyl]pyridine-3-carboxylate
CID 31809423
methyl 6-[[3-(sulfamoylamino)phenyl]carbamoyl]pyridine-3-carboxylate
CID 55559964
methyl 6-[(1S)-2-oxocyclopentyl]pyridine-3-carboxylate
CID 97036868

Frequently Asked Questions

What is the IUPAC name of methyl 6-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-ylcarbamoyl)pyridine-3-carboxylate?
The IUPAC name of methyl 6-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-ylcarbamoyl)pyridine-3-carboxylate (CID 67391040) is methyl 6-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-ylcarbamoyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-ylcarbamoyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-ylcarbamoyl)pyridine-3-carboxylate is COC(=O)c1ccc(C(=O)Nc2cc3c4c(c2)CCCC4CCC3)nc1.
What is the InChIKey of methyl 6-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-ylcarbamoyl)pyridine-3-carboxylate?
The InChIKey is PMVXHFILCJBUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-26-21(25)16-8-9-18(22-12-16)20(24)23-17-10-14-6-2-4-13-5-3-7-15(11-17)19(13)14/h8-13H,2-7H2,1H3,(H,23,24).
What are the key properties of methyl 6-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-ylcarbamoyl)pyridine-3-carboxylate?
methyl 6-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-ylcarbamoyl)pyridine-3-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-ylcarbamoyl)pyridine-3-carboxylate is sourced from PubChem (CID 67391040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).