6-[1-[1-[2-[6-[1-(5-carboxy-2-pyridinyl)cyclopropyl]-1,1,4,7-tetramethyl-3H-isochromen-4-yl]ethyl]-1,4,4,7-tetramethyl-3H-isochromen-6-yl]ethenyl]pyridine-3-carboxylic acid

C45H50N2O6 — CID 135254231

IUPAC6-[1-[1-[2-[6-[1-(5-carboxy-2-pyridinyl)cyclopropyl]-1,1,4,7-tetramethyl-3H-isochromen-4-yl]ethyl]-1,4,4,7-tetramethyl-3H-isochromen-6-yl]ethenyl]pyridine-3-carboxylic acid
SMILESC=C(c1ccc(C(=O)O)cn1)c1cc2c(cc1C)C(C)(CCC1(C)COC(C)(C)c3cc(C)c(C4(c5ccc(C(=O)O)cn5)CC4)cc31)OCC2(C)C
InChIInChI=1S/C45H50N2O6/c1-26-18-36-33(20-31(26)28(3)37-12-10-29(22-46-37)39(48)49)41(4,5)24-53-44(36,9)15-14-43(8)25-52-42(6,7)34-19-27(2)32(21-35(34)43)45(16-17-45)38-13-11-30(23-47-38)40(50)51/h10-13,18-23H,3,14-17,24-25H2,1-2,4-9H3,(H,48,49)(H,50,51)
InChIKeyIGUVHXVDSHCKGD-UHFFFAOYSA-N
MW714.90 g/mol
LogP9.16
Rot. Bonds9

About 6-[1-[1-[2-[6-[1-(5-carboxy-2-pyridinyl)cyclopropyl]-1,1,4,7-tetramethyl-3H-isochromen-4-yl]ethyl]-1,4,4,7-tetramethyl-3H-isochromen-6-yl]ethenyl]pyridine-3-carboxylic acid

6-[1-[1-[2-[6-[1-(5-carboxy-2-pyridinyl)cyclopropyl]-1,1,4,7-tetramethyl-3H-isochromen-4-yl]ethyl]-1,4,4,7-tetramethyl-3H-isochromen-6-yl]ethenyl]pyridine-3-carboxylic acid (PubChem CID 135254231) has the molecular formula C45H50N2O6 and a molecular weight of 714.90 g/mol. Its IUPAC name is 6-[1-[1-[2-[6-[1-(5-carboxy-2-pyridinyl)cyclopropyl]-1,1,4,7-tetramethyl-3H-isochromen-4-yl]ethyl]-1,4,4,7-tetramethyl-3H-isochromen-6-yl]ethenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[1-[1-[2-[6-[1-(5-carboxy-2-pyridinyl)cyclopropyl]-1,1,4,7-tetramethyl-3H-isochromen-4-yl]ethyl]-1,4,4,7-tetramethyl-3H-isochromen-6-yl]ethenyl]pyridine-3-carboxylic acid
PubChem CID135254231
Molecular FormulaC45H50N2O6
Molecular Weight714.90 g/mol
Exact Mass714.37
IUPAC Name6-[1-[1-[2-[6-[1-(5-carboxy-2-pyridinyl)cyclopropyl]-1,1,4,7-tetramethyl-3H-isochromen-4-yl]ethyl]-1,4,4,7-tetramethyl-3H-isochromen-6-yl]ethenyl]pyridine-3-carboxylic acid
SMILESC=C(c1ccc(C(=O)O)cn1)c1cc2c(cc1C)C(C)(CCC1(C)COC(C)(C)c3cc(C)c(C4(c5ccc(C(=O)O)cn5)CC4)cc31)OCC2(C)C
InChIInChI=1S/C45H50N2O6/c1-26-18-36-33(20-31(26)28(3)37-12-10-29(22-46-37)39(48)49)41(4,5)24-53-44(36,9)15-14-43(8)25-52-42(6,7)34-19-27(2)32(21-35(34)43)45(16-17-45)38-13-11-30(23-47-38)40(50)51/h10-13,18-23H,3,14-17,24-25H2,1-2,4-9H3,(H,48,49)(H,50,51)
InChIKeyIGUVHXVDSHCKGD-UHFFFAOYSA-N
XLogP9.16
TPSA118.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.90
LogP ≤ 59.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[1-[1-[2-[6-[1-(5-carboxy-2-pyridinyl)cyclopropyl]-1,1,4,7-tetramethyl-3H-isochromen-4-yl]ethyl]-1,4,4,7-tetramethyl-3H-isochromen-6-yl]ethenyl]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[1-[2-[6-[1-(5-carboxy-2-pyridinyl)cyclopropyl]-1,1,4,7-tetramethyl-3H-isochromen-4-yl]ethyl]-1,4,4,7-tetramethyl-3H-isochromen-6-yl]ethenyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[1-[1-[2-[6-[1-(5-carboxy-2-pyridinyl)cyclopropyl]-1,1,4,7-tetramethyl-3H-isochromen-4-yl]ethyl]-1,4,4,7-tetramethyl-3H-isochromen-6-yl]ethenyl]pyridine-3-carboxylic acid (CID 135254231) is 6-[1-[1-[2-[6-[1-(5-carboxy-2-pyridinyl)cyclopropyl]-1,1,4,7-tetramethyl-3H-isochromen-4-yl]ethyl]-1,4,4,7-tetramethyl-3H-isochromen-6-yl]ethenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[1-[1-[2-[6-[1-(5-carboxy-2-pyridinyl)cyclopropyl]-1,1,4,7-tetramethyl-3H-isochromen-4-yl]ethyl]-1,4,4,7-tetramethyl-3H-isochromen-6-yl]ethenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[1-[1-[2-[6-[1-(5-carboxy-2-pyridinyl)cyclopropyl]-1,1,4,7-tetramethyl-3H-isochromen-4-yl]ethyl]-1,4,4,7-tetramethyl-3H-isochromen-6-yl]ethenyl]pyridine-3-carboxylic acid is C=C(c1ccc(C(=O)O)cn1)c1cc2c(cc1C)C(C)(CCC1(C)COC(C)(C)c3cc(C)c(C4(c5ccc(C(=O)O)cn5)CC4)cc31)OCC2(C)C.
What is the InChIKey of 6-[1-[1-[2-[6-[1-(5-carboxy-2-pyridinyl)cyclopropyl]-1,1,4,7-tetramethyl-3H-isochromen-4-yl]ethyl]-1,4,4,7-tetramethyl-3H-isochromen-6-yl]ethenyl]pyridine-3-carboxylic acid?
The InChIKey is IGUVHXVDSHCKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50N2O6/c1-26-18-36-33(20-31(26)28(3)37-12-10-29(22-46-37)39(48)49)41(4,5)24-53-44(36,9)15-14-43(8)25-52-42(6,7)34-19-27(2)32(21-35(34)43)45(16-17-45)38-13-11-30(23-47-38)40(50)51/h10-13,18-23H,3,14-17,24-25H2,1-2,4-9H3,(H,48,49)(H,50,51).
What are the key properties of 6-[1-[1-[2-[6-[1-(5-carboxy-2-pyridinyl)cyclopropyl]-1,1,4,7-tetramethyl-3H-isochromen-4-yl]ethyl]-1,4,4,7-tetramethyl-3H-isochromen-6-yl]ethenyl]pyridine-3-carboxylic acid?
6-[1-[1-[2-[6-[1-(5-carboxy-2-pyridinyl)cyclopropyl]-1,1,4,7-tetramethyl-3H-isochromen-4-yl]ethyl]-1,4,4,7-tetramethyl-3H-isochromen-6-yl]ethenyl]pyridine-3-carboxylic acid has a molecular weight of 714.90 g/mol, XLogP of 9.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[1-[2-[6-[1-(5-carboxy-2-pyridinyl)cyclopropyl]-1,1,4,7-tetramethyl-3H-isochromen-4-yl]ethyl]-1,4,4,7-tetramethyl-3H-isochromen-6-yl]ethenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 135254231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).