methyl 5-[cyclopropyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]pyridine-2-carboxylate;methyl 5-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-2-carboxylate

C50H62N2O4 — CID 160739744

IUPACmethyl 5-[cyclopropyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]pyridine-2-carboxylate;methyl 5-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-2-carboxylate
SMILESC=C(c1ccc(C(=O)OC)nc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.COC(=O)c1ccc(C(c2cc3c(cc2C)C(C)(C)CCC3(C)C)C2CC2)cn1
InChIInChI=1S/C26H33NO2.C24H29NO2/c1-16-13-20-21(26(4,5)12-11-25(20,2)3)14-19(16)23(17-7-8-17)18-9-10-22(27-15-18)24(28)29-6;1-15-12-19-20(24(5,6)11-10-23(19,3)4)13-18(15)16(2)17-8-9-21(25-14-17)22(26)27-7/h9-10,13-15,17,23H,7-8,11-12H2,1-6H3;8-9,12-14H,2,10-11H2,1,3-7H3
InChIKeyRVKMHVBORBJEAN-UHFFFAOYSA-N
MW755.06 g/mol
LogP11.65
Rot. Bonds7

About methyl 5-[cyclopropyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]pyridine-2-carboxylate;methyl 5-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-2-carboxylate

methyl 5-[cyclopropyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]pyridine-2-carboxylate;methyl 5-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-2-carboxylate (PubChem CID 160739744) has the molecular formula C50H62N2O4 and a molecular weight of 755.06 g/mol. Its IUPAC name is methyl 5-[cyclopropyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]pyridine-2-carboxylate;methyl 5-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[cyclopropyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]pyridine-2-carboxylate;methyl 5-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-2-carboxylate
PubChem CID160739744
Molecular FormulaC50H62N2O4
Molecular Weight755.06 g/mol
Exact Mass754.47
IUPAC Namemethyl 5-[cyclopropyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]pyridine-2-carboxylate;methyl 5-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-2-carboxylate
SMILESC=C(c1ccc(C(=O)OC)nc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.COC(=O)c1ccc(C(c2cc3c(cc2C)C(C)(C)CCC3(C)C)C2CC2)cn1
InChIInChI=1S/C26H33NO2.C24H29NO2/c1-16-13-20-21(26(4,5)12-11-25(20,2)3)14-19(16)23(17-7-8-17)18-9-10-22(27-15-18)24(28)29-6;1-15-12-19-20(24(5,6)11-10-23(19,3)4)13-18(15)16(2)17-8-9-21(25-14-17)22(26)27-7/h9-10,13-15,17,23H,7-8,11-12H2,1-6H3;8-9,12-14H,2,10-11H2,1,3-7H3
InChIKeyRVKMHVBORBJEAN-UHFFFAOYSA-N
XLogP11.65
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.06
LogP ≤ 511.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-[cyclopropyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]pyridine-2-carboxylate;methyl 5-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-2-carboxylate with MolForge

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Related Compounds

5-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-2-carboxylic acid
CID 10269289
sodium;azanide;ethane;4-[hydroxy-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoic acid;methyl 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate;4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid;bromide
CID 160617310
methyl 2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate
CID 21185946
4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl](11C)benzoic acid
CID 170653108
2-[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]-3-pyridinyl]cyclohexane-1,3-dione
CID 11452746
(4-aminophenyl) 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate
CID 20707155
4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzenesulfonic acid
CID 118343110
methyl 2-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylate
CID 89445552
N-(3-methylphenyl)-4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzamide
CID 90348625
methyl 6-[1-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)ethenyl]pyridine-3-carboxylate
CID 118238579
methyl 4-[1-(3-chloro-5,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-yl)ethenyl]benzoate
CID 152899040
ethane;3-hydroxy-2-[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]-3-pyridinyl]cyclopent-2-en-1-one
CID 142982003

Frequently Asked Questions

What is the IUPAC name of methyl 5-[cyclopropyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]pyridine-2-carboxylate;methyl 5-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[cyclopropyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]pyridine-2-carboxylate;methyl 5-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-2-carboxylate (CID 160739744) is methyl 5-[cyclopropyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]pyridine-2-carboxylate;methyl 5-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[cyclopropyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]pyridine-2-carboxylate;methyl 5-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[cyclopropyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]pyridine-2-carboxylate;methyl 5-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-2-carboxylate is C=C(c1ccc(C(=O)OC)nc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.COC(=O)c1ccc(C(c2cc3c(cc2C)C(C)(C)CCC3(C)C)C2CC2)cn1.
What is the InChIKey of methyl 5-[cyclopropyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]pyridine-2-carboxylate;methyl 5-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-2-carboxylate?
The InChIKey is RVKMHVBORBJEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO2.C24H29NO2/c1-16-13-20-21(26(4,5)12-11-25(20,2)3)14-19(16)23(17-7-8-17)18-9-10-22(27-15-18)24(28)29-6;1-15-12-19-20(24(5,6)11-10-23(19,3)4)13-18(15)16(2)17-8-9-21(25-14-17)22(26)27-7/h9-10,13-15,17,23H,7-8,11-12H2,1-6H3;8-9,12-14H,2,10-11H2,1,3-7H3.
What are the key properties of methyl 5-[cyclopropyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]pyridine-2-carboxylate;methyl 5-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-2-carboxylate?
methyl 5-[cyclopropyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]pyridine-2-carboxylate;methyl 5-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-2-carboxylate has a molecular weight of 755.06 g/mol, XLogP of 11.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[cyclopropyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]pyridine-2-carboxylate;methyl 5-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-2-carboxylate is sourced from PubChem (CID 160739744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).