6-[[5,6-bis[(2-hydroxy-3-morpholin-4-ylpropoxy)carbonyl]-3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C63H94N2O18 — CID 22955743

IUPAC6-[[5,6-bis[(2-hydroxy-3-morpholin-4-ylpropoxy)carbonyl]-3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1C(=O)OC(=O)C1CC1C(CC2C(CC3C(CC4C(C)C5CC(C(=O)OC(C)(C)C)C4C5)C4CC(C(=O)OCCO)C3C4)C3CC(C(=O)O)C2C3)C2CC1C(C(=O)OCC(O)CN1CCOCC1)C2C(=O)OCC(O)CN1CCOCC1
InChIInChI=1S/C63H94N2O18/c1-31-33-16-42(53(17-33)60(74)83-63(3,4)5)38(31)22-40-35-19-44(52(21-35)58(72)79-15-10-66)45(40)24-41-34-18-43(51(20-34)56(69)70)46(41)25-48-47(23-39-32(2)57(71)82-59(39)73)49-26-50(48)55(62(76)81-30-37(68)28-65-8-13-78-14-9-65)54(49)61(75)80-29-36(67)27-64-6-11-77-12-7-64/h31-55,66-68H,6-30H2,1-5H3,(H,69,70)
InChIKeyISHYUIXIXANOIP-UHFFFAOYSA-N
MW1167.44 g/mol
LogP4.12
Rot. Bonds23

About 6-[[5,6-bis[(2-hydroxy-3-morpholin-4-ylpropoxy)carbonyl]-3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid

6-[[5,6-bis[(2-hydroxy-3-morpholin-4-ylpropoxy)carbonyl]-3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 22955743) has the molecular formula C63H94N2O18 and a molecular weight of 1167.44 g/mol. Its IUPAC name is 6-[[5,6-bis[(2-hydroxy-3-morpholin-4-ylpropoxy)carbonyl]-3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-[[5,6-bis[(2-hydroxy-3-morpholin-4-ylpropoxy)carbonyl]-3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID22955743
Molecular FormulaC63H94N2O18
Molecular Weight1167.44 g/mol
Exact Mass1166.65
IUPAC Name6-[[5,6-bis[(2-hydroxy-3-morpholin-4-ylpropoxy)carbonyl]-3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1C(=O)OC(=O)C1CC1C(CC2C(CC3C(CC4C(C)C5CC(C(=O)OC(C)(C)C)C4C5)C4CC(C(=O)OCCO)C3C4)C3CC(C(=O)O)C2C3)C2CC1C(C(=O)OCC(O)CN1CCOCC1)C2C(=O)OCC(O)CN1CCOCC1
InChIInChI=1S/C63H94N2O18/c1-31-33-16-42(53(17-33)60(74)83-63(3,4)5)38(31)22-40-35-19-44(52(21-35)58(72)79-15-10-66)45(40)24-41-34-18-43(51(20-34)56(69)70)46(41)25-48-47(23-39-32(2)57(71)82-59(39)73)49-26-50(48)55(62(76)81-30-37(68)28-65-8-13-78-14-9-65)54(49)61(75)80-29-36(67)27-64-6-11-77-12-7-64/h31-55,66-68H,6-30H2,1-5H3,(H,69,70)
InChIKeyISHYUIXIXANOIP-UHFFFAOYSA-N
XLogP4.12
TPSA271.50 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds23
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001167.44
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 6-[[5,6-bis[(2-hydroxy-3-morpholin-4-ylpropoxy)carbonyl]-3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[5,6-bis[(2-hydroxy-3-morpholin-4-ylpropoxy)carbonyl]-3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 6-[[5,6-bis[(2-hydroxy-3-morpholin-4-ylpropoxy)carbonyl]-3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 22955743) is 6-[[5,6-bis[(2-hydroxy-3-morpholin-4-ylpropoxy)carbonyl]-3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 6-[[5,6-bis[(2-hydroxy-3-morpholin-4-ylpropoxy)carbonyl]-3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 6-[[5,6-bis[(2-hydroxy-3-morpholin-4-ylpropoxy)carbonyl]-3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid is CC1C(=O)OC(=O)C1CC1C(CC2C(CC3C(CC4C(C)C5CC(C(=O)OC(C)(C)C)C4C5)C4CC(C(=O)OCCO)C3C4)C3CC(C(=O)O)C2C3)C2CC1C(C(=O)OCC(O)CN1CCOCC1)C2C(=O)OCC(O)CN1CCOCC1.
What is the InChIKey of 6-[[5,6-bis[(2-hydroxy-3-morpholin-4-ylpropoxy)carbonyl]-3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is ISHYUIXIXANOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H94N2O18/c1-31-33-16-42(53(17-33)60(74)83-63(3,4)5)38(31)22-40-35-19-44(52(21-35)58(72)79-15-10-66)45(40)24-41-34-18-43(51(20-34)56(69)70)46(41)25-48-47(23-39-32(2)57(71)82-59(39)73)49-26-50(48)55(62(76)81-30-37(68)28-65-8-13-78-14-9-65)54(49)61(75)80-29-36(67)27-64-6-11-77-12-7-64/h31-55,66-68H,6-30H2,1-5H3,(H,69,70).
What are the key properties of 6-[[5,6-bis[(2-hydroxy-3-morpholin-4-ylpropoxy)carbonyl]-3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
6-[[5,6-bis[(2-hydroxy-3-morpholin-4-ylpropoxy)carbonyl]-3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 1167.44 g/mol, XLogP of 4.12, 23 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5,6-bis[(2-hydroxy-3-morpholin-4-ylpropoxy)carbonyl]-3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 22955743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).