2-[2-[2-[3-[[5-[2-[3-[[5-[3-(7-carboxy-4-cyanoindazol-2-yl)-2-cyclopentyloxy-1-hydroxypropyl]-3-methoxy-2-methylphenoxy]methyl]cyclopentyl]oxy-3-(7-cyanoindazol-2-yl)-1-hydroxypropyl]-3-methoxy-2-methylphenoxy]methyl]phenyl]ethoxy]-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrazolo[4,3-b]pyridine-7-carboxylic acid

C78H83N9O16 — CID 167036395

IUPAC2-[2-[2-[3-[[5-[2-[3-[[5-[3-(7-carboxy-4-cyanoindazol-2-yl)-2-cyclopentyloxy-1-hydroxypropyl]-3-methoxy-2-methylphenoxy]methyl]cyclopentyl]oxy-3-(7-cyanoindazol-2-yl)-1-hydroxypropyl]-3-methoxy-2-methylphenoxy]methyl]phenyl]ethoxy]-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrazolo[4,3-b]pyridine-7-carboxylic acid
SMILESCOc1cc(C(O)C(Cn2cc3nccc(C(=O)O)c3n2)OCCc2cccc(COc3cc(C(O)C(Cn4cc5cccc(C#N)c5n4)OC4CCC(COc5cc(C(O)C(Cn6cc7c(C#N)ccc(C(=O)O)c7n6)OC6CCCC6)cc(OC)c5C)C4)cc(OC)c3C)c2)cc(OC)c1C
InChIInChI=1S/C78H83N9O16/c1-44-62(95-4)28-53(29-63(44)96-5)74(88)68(39-87-38-61-73(84-87)59(78(93)94)22-24-81-61)99-25-23-47-12-10-13-48(26-47)42-100-66-33-55(31-65(98-7)45(66)2)76(90)70(40-85-36-52-15-11-14-51(35-80)71(52)82-85)103-57-20-18-49(27-57)43-101-67-32-54(30-64(97-6)46(67)3)75(89)69(102-56-16-8-9-17-56)41-86-37-60-50(34-79)19-21-58(77(91)92)72(60)83-86/h10-15,19,21-22,24,26,28-33,36-38,49,56-57,68-70,74-76,88-90H,8-9,16-18,20,23,25,27,39-43H2,1-7H3,(H,91,92)(H,93,94)
InChIKeyBSCKXRMNNZJKQX-UHFFFAOYSA-N
MW1402.57 g/mol
LogP11.60
Rot. Bonds32

About 2-[2-[2-[3-[[5-[2-[3-[[5-[3-(7-carboxy-4-cyanoindazol-2-yl)-2-cyclopentyloxy-1-hydroxypropyl]-3-methoxy-2-methylphenoxy]methyl]cyclopentyl]oxy-3-(7-cyanoindazol-2-yl)-1-hydroxypropyl]-3-methoxy-2-methylphenoxy]methyl]phenyl]ethoxy]-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrazolo[4,3-b]pyridine-7-carboxylic acid

2-[2-[2-[3-[[5-[2-[3-[[5-[3-(7-carboxy-4-cyanoindazol-2-yl)-2-cyclopentyloxy-1-hydroxypropyl]-3-methoxy-2-methylphenoxy]methyl]cyclopentyl]oxy-3-(7-cyanoindazol-2-yl)-1-hydroxypropyl]-3-methoxy-2-methylphenoxy]methyl]phenyl]ethoxy]-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrazolo[4,3-b]pyridine-7-carboxylic acid (PubChem CID 167036395) has the molecular formula C78H83N9O16 and a molecular weight of 1402.57 g/mol. Its IUPAC name is 2-[2-[2-[3-[[5-[2-[3-[[5-[3-(7-carboxy-4-cyanoindazol-2-yl)-2-cyclopentyloxy-1-hydroxypropyl]-3-methoxy-2-methylphenoxy]methyl]cyclopentyl]oxy-3-(7-cyanoindazol-2-yl)-1-hydroxypropyl]-3-methoxy-2-methylphenoxy]methyl]phenyl]ethoxy]-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrazolo[4,3-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name2-[2-[2-[3-[[5-[2-[3-[[5-[3-(7-carboxy-4-cyanoindazol-2-yl)-2-cyclopentyloxy-1-hydroxypropyl]-3-methoxy-2-methylphenoxy]methyl]cyclopentyl]oxy-3-(7-cyanoindazol-2-yl)-1-hydroxypropyl]-3-methoxy-2-methylphenoxy]methyl]phenyl]ethoxy]-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrazolo[4,3-b]pyridine-7-carboxylic acid
PubChem CID167036395
Molecular FormulaC78H83N9O16
Molecular Weight1402.57 g/mol
Exact Mass1401.60
IUPAC Name2-[2-[2-[3-[[5-[2-[3-[[5-[3-(7-carboxy-4-cyanoindazol-2-yl)-2-cyclopentyloxy-1-hydroxypropyl]-3-methoxy-2-methylphenoxy]methyl]cyclopentyl]oxy-3-(7-cyanoindazol-2-yl)-1-hydroxypropyl]-3-methoxy-2-methylphenoxy]methyl]phenyl]ethoxy]-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrazolo[4,3-b]pyridine-7-carboxylic acid
SMILESCOc1cc(C(O)C(Cn2cc3nccc(C(=O)O)c3n2)OCCc2cccc(COc3cc(C(O)C(Cn4cc5cccc(C#N)c5n4)OC4CCC(COc5cc(C(O)C(Cn6cc7c(C#N)ccc(C(=O)O)c7n6)OC6CCCC6)cc(OC)c5C)C4)cc(OC)c3C)c2)cc(OC)c1C
InChIInChI=1S/C78H83N9O16/c1-44-62(95-4)28-53(29-63(44)96-5)74(88)68(39-87-38-61-73(84-87)59(78(93)94)22-24-81-61)99-25-23-47-12-10-13-48(26-47)42-100-66-33-55(31-65(98-7)45(66)2)76(90)70(40-85-36-52-15-11-14-51(35-80)71(52)82-85)103-57-20-18-49(27-57)43-101-67-32-54(30-64(97-6)46(67)3)75(89)69(102-56-16-8-9-17-56)41-86-37-60-50(34-79)19-21-58(77(91)92)72(60)83-86/h10-15,19,21-22,24,26,28-33,36-38,49,56-57,68-70,74-76,88-90H,8-9,16-18,20,23,25,27,39-43H2,1-7H3,(H,91,92)(H,93,94)
InChIKeyBSCKXRMNNZJKQX-UHFFFAOYSA-N
XLogP11.60
TPSA332.29 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds32
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001402.57
LogP ≤ 511.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Analyze 2-[2-[2-[3-[[5-[2-[3-[[5-[3-(7-carboxy-4-cyanoindazol-2-yl)-2-cyclopentyloxy-1-hydroxypropyl]-3-methoxy-2-methylphenoxy]methyl]cyclopentyl]oxy-3-(7-cyanoindazol-2-yl)-1-hydroxypropyl]-3-methoxy-2-methylphenoxy]methyl]phenyl]ethoxy]-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrazolo[4,3-b]pyridine-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-[[5-[2-[3-[[5-[3-(7-carboxy-4-cyanoindazol-2-yl)-2-cyclopentyloxy-1-hydroxypropyl]-3-methoxy-2-methylphenoxy]methyl]cyclopentyl]oxy-3-(7-cyanoindazol-2-yl)-1-hydroxypropyl]-3-methoxy-2-methylphenoxy]methyl]phenyl]ethoxy]-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrazolo[4,3-b]pyridine-7-carboxylic acid?
The IUPAC name of 2-[2-[2-[3-[[5-[2-[3-[[5-[3-(7-carboxy-4-cyanoindazol-2-yl)-2-cyclopentyloxy-1-hydroxypropyl]-3-methoxy-2-methylphenoxy]methyl]cyclopentyl]oxy-3-(7-cyanoindazol-2-yl)-1-hydroxypropyl]-3-methoxy-2-methylphenoxy]methyl]phenyl]ethoxy]-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrazolo[4,3-b]pyridine-7-carboxylic acid (CID 167036395) is 2-[2-[2-[3-[[5-[2-[3-[[5-[3-(7-carboxy-4-cyanoindazol-2-yl)-2-cyclopentyloxy-1-hydroxypropyl]-3-methoxy-2-methylphenoxy]methyl]cyclopentyl]oxy-3-(7-cyanoindazol-2-yl)-1-hydroxypropyl]-3-methoxy-2-methylphenoxy]methyl]phenyl]ethoxy]-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrazolo[4,3-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 2-[2-[2-[3-[[5-[2-[3-[[5-[3-(7-carboxy-4-cyanoindazol-2-yl)-2-cyclopentyloxy-1-hydroxypropyl]-3-methoxy-2-methylphenoxy]methyl]cyclopentyl]oxy-3-(7-cyanoindazol-2-yl)-1-hydroxypropyl]-3-methoxy-2-methylphenoxy]methyl]phenyl]ethoxy]-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrazolo[4,3-b]pyridine-7-carboxylic acid?
The canonical SMILES for 2-[2-[2-[3-[[5-[2-[3-[[5-[3-(7-carboxy-4-cyanoindazol-2-yl)-2-cyclopentyloxy-1-hydroxypropyl]-3-methoxy-2-methylphenoxy]methyl]cyclopentyl]oxy-3-(7-cyanoindazol-2-yl)-1-hydroxypropyl]-3-methoxy-2-methylphenoxy]methyl]phenyl]ethoxy]-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrazolo[4,3-b]pyridine-7-carboxylic acid is COc1cc(C(O)C(Cn2cc3nccc(C(=O)O)c3n2)OCCc2cccc(COc3cc(C(O)C(Cn4cc5cccc(C#N)c5n4)OC4CCC(COc5cc(C(O)C(Cn6cc7c(C#N)ccc(C(=O)O)c7n6)OC6CCCC6)cc(OC)c5C)C4)cc(OC)c3C)c2)cc(OC)c1C.
What is the InChIKey of 2-[2-[2-[3-[[5-[2-[3-[[5-[3-(7-carboxy-4-cyanoindazol-2-yl)-2-cyclopentyloxy-1-hydroxypropyl]-3-methoxy-2-methylphenoxy]methyl]cyclopentyl]oxy-3-(7-cyanoindazol-2-yl)-1-hydroxypropyl]-3-methoxy-2-methylphenoxy]methyl]phenyl]ethoxy]-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrazolo[4,3-b]pyridine-7-carboxylic acid?
The InChIKey is BSCKXRMNNZJKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H83N9O16/c1-44-62(95-4)28-53(29-63(44)96-5)74(88)68(39-87-38-61-73(84-87)59(78(93)94)22-24-81-61)99-25-23-47-12-10-13-48(26-47)42-100-66-33-55(31-65(98-7)45(66)2)76(90)70(40-85-36-52-15-11-14-51(35-80)71(52)82-85)103-57-20-18-49(27-57)43-101-67-32-54(30-64(97-6)46(67)3)75(89)69(102-56-16-8-9-17-56)41-86-37-60-50(34-79)19-21-58(77(91)92)72(60)83-86/h10-15,19,21-22,24,26,28-33,36-38,49,56-57,68-70,74-76,88-90H,8-9,16-18,20,23,25,27,39-43H2,1-7H3,(H,91,92)(H,93,94).
What are the key properties of 2-[2-[2-[3-[[5-[2-[3-[[5-[3-(7-carboxy-4-cyanoindazol-2-yl)-2-cyclopentyloxy-1-hydroxypropyl]-3-methoxy-2-methylphenoxy]methyl]cyclopentyl]oxy-3-(7-cyanoindazol-2-yl)-1-hydroxypropyl]-3-methoxy-2-methylphenoxy]methyl]phenyl]ethoxy]-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrazolo[4,3-b]pyridine-7-carboxylic acid?
2-[2-[2-[3-[[5-[2-[3-[[5-[3-(7-carboxy-4-cyanoindazol-2-yl)-2-cyclopentyloxy-1-hydroxypropyl]-3-methoxy-2-methylphenoxy]methyl]cyclopentyl]oxy-3-(7-cyanoindazol-2-yl)-1-hydroxypropyl]-3-methoxy-2-methylphenoxy]methyl]phenyl]ethoxy]-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrazolo[4,3-b]pyridine-7-carboxylic acid has a molecular weight of 1402.57 g/mol, XLogP of 11.60, 32 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[3-[[5-[2-[3-[[5-[3-(7-carboxy-4-cyanoindazol-2-yl)-2-cyclopentyloxy-1-hydroxypropyl]-3-methoxy-2-methylphenoxy]methyl]cyclopentyl]oxy-3-(7-cyanoindazol-2-yl)-1-hydroxypropyl]-3-methoxy-2-methylphenoxy]methyl]phenyl]ethoxy]-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrazolo[4,3-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 167036395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).