4-[7,7,10,10-tetramethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl]benzoic acid

C32H33N3O2 — CID 10458344

IUPAC4-[7,7,10,10-tetramethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)CCc1c(-c2ccc(C(=O)O)cc2)nn(Cc2cccnc2)c1-3
InChIInChI=1S/C32H33N3O2/c1-31(2)13-14-32(3,4)27-17-25-23(16-26(27)31)11-12-24-28(21-7-9-22(10-8-21)30(36)37)34-35(29(24)25)19-20-6-5-15-33-18-20/h5-10,15-18H,11-14,19H2,1-4H3,(H,36,37)
InChIKeyIVFXSJDULWTLKR-UHFFFAOYSA-N
MW491.64 g/mol
LogP6.81
Rot. Bonds4

About 4-[7,7,10,10-tetramethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl]benzoic acid

4-[7,7,10,10-tetramethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl]benzoic acid (PubChem CID 10458344) has the molecular formula C32H33N3O2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 4-[7,7,10,10-tetramethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[7,7,10,10-tetramethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl]benzoic acid
PubChem CID10458344
Molecular FormulaC32H33N3O2
Molecular Weight491.64 g/mol
Exact Mass491.26
IUPAC Name4-[7,7,10,10-tetramethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)CCc1c(-c2ccc(C(=O)O)cc2)nn(Cc2cccnc2)c1-3
InChIInChI=1S/C32H33N3O2/c1-31(2)13-14-32(3,4)27-17-25-23(16-26(27)31)11-12-24-28(21-7-9-22(10-8-21)30(36)37)34-35(29(24)25)19-20-6-5-15-33-18-20/h5-10,15-18H,11-14,19H2,1-4H3,(H,36,37)
InChIKeyIVFXSJDULWTLKR-UHFFFAOYSA-N
XLogP6.81
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[7,7,10,10-tetramethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl]benzoic acid?
The IUPAC name of 4-[7,7,10,10-tetramethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl]benzoic acid (CID 10458344) is 4-[7,7,10,10-tetramethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[7,7,10,10-tetramethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl]benzoic acid?
The canonical SMILES for 4-[7,7,10,10-tetramethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl]benzoic acid is CC1(C)CCC(C)(C)c2cc3c(cc21)CCc1c(-c2ccc(C(=O)O)cc2)nn(Cc2cccnc2)c1-3.
What is the InChIKey of 4-[7,7,10,10-tetramethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl]benzoic acid?
The InChIKey is IVFXSJDULWTLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O2/c1-31(2)13-14-32(3,4)27-17-25-23(16-26(27)31)11-12-24-28(21-7-9-22(10-8-21)30(36)37)34-35(29(24)25)19-20-6-5-15-33-18-20/h5-10,15-18H,11-14,19H2,1-4H3,(H,36,37).
What are the key properties of 4-[7,7,10,10-tetramethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl]benzoic acid?
4-[7,7,10,10-tetramethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl]benzoic acid has a molecular weight of 491.64 g/mol, XLogP of 6.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7,7,10,10-tetramethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl]benzoic acid is sourced from PubChem (CID 10458344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).