methyl 4-[7,7,10,10-tetramethyl-1-(pyridin-2-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoate

C34H36N2O2 — CID 10368844

IUPACmethyl 4-[7,7,10,10-tetramethyl-1-(pyridin-2-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cn(Cc3ccccn3)c3c2CCc2cc4c(cc2-3)C(C)(C)CCC4(C)C)cc1
InChIInChI=1S/C34H36N2O2/c1-33(2)15-16-34(3,4)30-19-27-24(18-29(30)33)13-14-26-28(22-9-11-23(12-10-22)32(37)38-5)21-36(31(26)27)20-25-8-6-7-17-35-25/h6-12,17-19,21H,13-16,20H2,1-5H3
InChIKeyYCYRFTIUJLUPRA-UHFFFAOYSA-N
MW504.67 g/mol
LogP7.50
Rot. Bonds4

About methyl 4-[7,7,10,10-tetramethyl-1-(pyridin-2-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoate

methyl 4-[7,7,10,10-tetramethyl-1-(pyridin-2-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoate (PubChem CID 10368844) has the molecular formula C34H36N2O2 and a molecular weight of 504.67 g/mol. Its IUPAC name is methyl 4-[7,7,10,10-tetramethyl-1-(pyridin-2-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[7,7,10,10-tetramethyl-1-(pyridin-2-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoate
PubChem CID10368844
Molecular FormulaC34H36N2O2
Molecular Weight504.67 g/mol
Exact Mass504.28
IUPAC Namemethyl 4-[7,7,10,10-tetramethyl-1-(pyridin-2-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cn(Cc3ccccn3)c3c2CCc2cc4c(cc2-3)C(C)(C)CCC4(C)C)cc1
InChIInChI=1S/C34H36N2O2/c1-33(2)15-16-34(3,4)30-19-27-24(18-29(30)33)13-14-26-28(22-9-11-23(12-10-22)32(37)38-5)21-36(31(26)27)20-25-8-6-7-17-35-25/h6-12,17-19,21H,13-16,20H2,1-5H3
InChIKeyYCYRFTIUJLUPRA-UHFFFAOYSA-N
XLogP7.50
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.67
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 4-(pyridin-2-ylmethylcarbamoyl)benzoate
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methyl 5-chloro-2-oxo-1-(pyridin-2-ylmethyl)pyridine-3-carboxylate
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CID 10578287
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4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g][1]benzothiol-3-yl)benzoic acid
CID 10319749
4-[7,7,10,10-tetramethyl-1-(pyridin-2-ylmethyl)-4,5,8,9-tetrahydropyrazolo[5,4-a]phenazin-3-yl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[7,7,10,10-tetramethyl-1-(pyridin-2-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoate?
The IUPAC name of methyl 4-[7,7,10,10-tetramethyl-1-(pyridin-2-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoate (CID 10368844) is methyl 4-[7,7,10,10-tetramethyl-1-(pyridin-2-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[7,7,10,10-tetramethyl-1-(pyridin-2-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoate?
The canonical SMILES for methyl 4-[7,7,10,10-tetramethyl-1-(pyridin-2-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoate is COC(=O)c1ccc(-c2cn(Cc3ccccn3)c3c2CCc2cc4c(cc2-3)C(C)(C)CCC4(C)C)cc1.
What is the InChIKey of methyl 4-[7,7,10,10-tetramethyl-1-(pyridin-2-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoate?
The InChIKey is YCYRFTIUJLUPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O2/c1-33(2)15-16-34(3,4)30-19-27-24(18-29(30)33)13-14-26-28(22-9-11-23(12-10-22)32(37)38-5)21-36(31(26)27)20-25-8-6-7-17-35-25/h6-12,17-19,21H,13-16,20H2,1-5H3.
What are the key properties of methyl 4-[7,7,10,10-tetramethyl-1-(pyridin-2-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoate?
methyl 4-[7,7,10,10-tetramethyl-1-(pyridin-2-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoate has a molecular weight of 504.67 g/mol, XLogP of 7.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[7,7,10,10-tetramethyl-1-(pyridin-2-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoate is sourced from PubChem (CID 10368844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).