4-[6-[2-[[(3aR,4R,7aS)-4-(dibenzylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carbonyl]oxy-6-[2-[[(3aR,4R,7aS)-4-(methylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid

C67H76N8O7 — CID 118951082

IUPAC4-[6-[2-[[(3aR,4R,7aS)-4-(dibenzylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carbonyl]oxy-6-[2-[[(3aR,4R,7aS)-4-(methylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCc1c(-c2ccc3c(c2)cc(CN2C[C@H]4CCC[C@@H](N(Cc5ccccc5)Cc5ccccc5)[C@H]4C2)n3C)[nH]c(=O)c(C(=O)Oc2c(CC)c(-c3ccc4c(c3)cc(CN3C[C@H]5CCC[C@@H](NC)[C@H]5C3)n4C)[nH]c(=O)c2C(=O)O)c1O
InChIInChI=1S/C67H76N8O7/c1-6-50-60(42-24-26-55-46(28-42)30-49(72(55)5)37-74-35-45-21-15-23-57(53(45)39-74)75(32-40-16-10-8-11-17-40)33-41-18-12-9-13-19-41)69-64(77)58(62(50)76)67(81)82-63-51(7-2)61(70-65(78)59(63)66(79)80)43-25-27-56-47(29-43)31-48(71(56)4)36-73-34-44-20-14-22-54(68-3)52(44)38-73/h8-13,16-19,24-31,44-45,52-54,57,68H,6-7,14-15,20-23,32-39H2,1-5H3,(H,70,78)(H,79,80)(H2,69,76,77)/t44-,45-,52+,53+,54-,57-/m1/s1
InChIKeyUFMHTPMSZFAHOG-HVNALEAYSA-N
MW1105.39 g/mol
LogP10.25
Rot. Bonds17

About 4-[6-[2-[[(3aR,4R,7aS)-4-(dibenzylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carbonyl]oxy-6-[2-[[(3aR,4R,7aS)-4-(methylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid

4-[6-[2-[[(3aR,4R,7aS)-4-(dibenzylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carbonyl]oxy-6-[2-[[(3aR,4R,7aS)-4-(methylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 118951082) has the molecular formula C67H76N8O7 and a molecular weight of 1105.39 g/mol. Its IUPAC name is 4-[6-[2-[[(3aR,4R,7aS)-4-(dibenzylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carbonyl]oxy-6-[2-[[(3aR,4R,7aS)-4-(methylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[6-[2-[[(3aR,4R,7aS)-4-(dibenzylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carbonyl]oxy-6-[2-[[(3aR,4R,7aS)-4-(methylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid
PubChem CID118951082
Molecular FormulaC67H76N8O7
Molecular Weight1105.39 g/mol
Exact Mass1104.58
IUPAC Name4-[6-[2-[[(3aR,4R,7aS)-4-(dibenzylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carbonyl]oxy-6-[2-[[(3aR,4R,7aS)-4-(methylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCc1c(-c2ccc3c(c2)cc(CN2C[C@H]4CCC[C@@H](N(Cc5ccccc5)Cc5ccccc5)[C@H]4C2)n3C)[nH]c(=O)c(C(=O)Oc2c(CC)c(-c3ccc4c(c3)cc(CN3C[C@H]5CCC[C@@H](NC)[C@H]5C3)n4C)[nH]c(=O)c2C(=O)O)c1O
InChIInChI=1S/C67H76N8O7/c1-6-50-60(42-24-26-55-46(28-42)30-49(72(55)5)37-74-35-45-21-15-23-57(53(45)39-74)75(32-40-16-10-8-11-17-40)33-41-18-12-9-13-19-41)69-64(77)58(62(50)76)67(81)82-63-51(7-2)61(70-65(78)59(63)66(79)80)43-25-27-56-47(29-43)31-48(71(56)4)36-73-34-44-20-14-22-54(68-3)52(44)38-73/h8-13,16-19,24-31,44-45,52-54,57,68H,6-7,14-15,20-23,32-39H2,1-5H3,(H,70,78)(H,79,80)(H2,69,76,77)/t44-,45-,52+,53+,54-,57-/m1/s1
InChIKeyUFMHTPMSZFAHOG-HVNALEAYSA-N
XLogP10.25
TPSA181.16 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001105.39
LogP ≤ 510.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 4-[6-[2-[[(3aR,4R,7aS)-4-(dibenzylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carbonyl]oxy-6-[2-[[(3aR,4R,7aS)-4-(methylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[[(3aR,4R,7aS)-4-(dibenzylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carbonyl]oxy-6-[2-[[(3aR,4R,7aS)-4-(methylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 4-[6-[2-[[(3aR,4R,7aS)-4-(dibenzylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carbonyl]oxy-6-[2-[[(3aR,4R,7aS)-4-(methylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid (CID 118951082) is 4-[6-[2-[[(3aR,4R,7aS)-4-(dibenzylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carbonyl]oxy-6-[2-[[(3aR,4R,7aS)-4-(methylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[6-[2-[[(3aR,4R,7aS)-4-(dibenzylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carbonyl]oxy-6-[2-[[(3aR,4R,7aS)-4-(methylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 4-[6-[2-[[(3aR,4R,7aS)-4-(dibenzylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carbonyl]oxy-6-[2-[[(3aR,4R,7aS)-4-(methylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid is CCc1c(-c2ccc3c(c2)cc(CN2C[C@H]4CCC[C@@H](N(Cc5ccccc5)Cc5ccccc5)[C@H]4C2)n3C)[nH]c(=O)c(C(=O)Oc2c(CC)c(-c3ccc4c(c3)cc(CN3C[C@H]5CCC[C@@H](NC)[C@H]5C3)n4C)[nH]c(=O)c2C(=O)O)c1O.
What is the InChIKey of 4-[6-[2-[[(3aR,4R,7aS)-4-(dibenzylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carbonyl]oxy-6-[2-[[(3aR,4R,7aS)-4-(methylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is UFMHTPMSZFAHOG-HVNALEAYSA-N. The full InChI is InChI=1S/C67H76N8O7/c1-6-50-60(42-24-26-55-46(28-42)30-49(72(55)5)37-74-35-45-21-15-23-57(53(45)39-74)75(32-40-16-10-8-11-17-40)33-41-18-12-9-13-19-41)69-64(77)58(62(50)76)67(81)82-63-51(7-2)61(70-65(78)59(63)66(79)80)43-25-27-56-47(29-43)31-48(71(56)4)36-73-34-44-20-14-22-54(68-3)52(44)38-73/h8-13,16-19,24-31,44-45,52-54,57,68H,6-7,14-15,20-23,32-39H2,1-5H3,(H,70,78)(H,79,80)(H2,69,76,77)/t44-,45-,52+,53+,54-,57-/m1/s1.
What are the key properties of 4-[6-[2-[[(3aR,4R,7aS)-4-(dibenzylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carbonyl]oxy-6-[2-[[(3aR,4R,7aS)-4-(methylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid?
4-[6-[2-[[(3aR,4R,7aS)-4-(dibenzylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carbonyl]oxy-6-[2-[[(3aR,4R,7aS)-4-(methylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 1105.39 g/mol, XLogP of 10.25, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-[[(3aR,4R,7aS)-4-(dibenzylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carbonyl]oxy-6-[2-[[(3aR,4R,7aS)-4-(methylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 118951082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).