[7-buta-1,2,3-trienoxy-3,4,5,6,7-pentakis[[2-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]-3,4,5,6-tetramethyloctan-2-yl] N-[2-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate

C118H136N24O19 — CID 89398551

IUPAC[7-buta-1,2,3-trienoxy-3,4,5,6,7-pentakis[[2-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]-3,4,5,6-tetramethyloctan-2-yl] N-[2-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate
SMILESC=C=C=COC(C)(OC(=O)Nc1nc2ccccc2c2c1nc(CC)n2CC(C)(C)O)C(C)(OC(=O)Nc1nc2ccccc2c2c1nc(CC)n2CC(C)(C)O)C(C)(OC(=O)Nc1nc2ccccc2c2c1nc(CC)n2CC(C)(C)O)C(C)(OC(=O)Nc1nc2ccccc2c2c1nc(CC)n2CC(C)(C)O)C(C)(OC(=O)Nc1nc2ccccc2c2c1nc(CC)n2CC(C)(C)O)C(C)OC(=O)Nc1nc2ccccc2c2c1nc(CC)n2CC(C)(C)O
InChIInChI=1S/C118H136N24O19/c1-26-33-58-155-118(25,161-107(148)136-101-89-95(71-51-39-45-57-77(71)124-101)142(64-113(19,20)154)83(32-7)130-89)117(24,160-106(147)135-100-88-94(70-50-38-44-56-76(70)123-100)141(63-112(17,18)153)82(31-6)129-88)116(23,159-105(146)134-99-87-93(69-49-37-43-55-75(69)122-99)140(62-111(15,16)152)81(30-5)128-87)115(22,158-104(145)133-98-86-92(68-48-36-42-54-74(68)121-98)139(61-110(13,14)151)80(29-4)127-86)114(21,157-103(144)132-97-85-91(67-47-35-41-53-73(67)120-97)138(60-109(11,12)150)79(28-3)126-85)65(8)156-102(143)131-96-84-90(66-46-34-40-52-72(66)119-96)137(59-108(9,10)149)78(27-2)125-84/h34-58,65,149-154H,1,27-32,59-64H2,2-25H3,(H,119,131,143)(H,120,132,144)(H,121,133,145)(H,122,134,146)(H,123,135,147)(H,124,136,148)
InChIKeyGCFFUKQHOUXEOB-UHFFFAOYSA-N
MW2194.53 g/mol
LogP20.48
Rot. Bonds37

About [7-buta-1,2,3-trienoxy-3,4,5,6,7-pentakis[[2-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]-3,4,5,6-tetramethyloctan-2-yl] N-[2-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate

[7-buta-1,2,3-trienoxy-3,4,5,6,7-pentakis[[2-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]-3,4,5,6-tetramethyloctan-2-yl] N-[2-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate (PubChem CID 89398551) has the molecular formula C118H136N24O19 and a molecular weight of 2194.53 g/mol. Its IUPAC name is [7-buta-1,2,3-trienoxy-3,4,5,6,7-pentakis[[2-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]-3,4,5,6-tetramethyloctan-2-yl] N-[2-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate.

Molecular Properties

Compound Name[7-buta-1,2,3-trienoxy-3,4,5,6,7-pentakis[[2-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]-3,4,5,6-tetramethyloctan-2-yl] N-[2-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate
PubChem CID89398551
Molecular FormulaC118H136N24O19
Molecular Weight2194.53 g/mol
Exact Mass2193.04
IUPAC Name[7-buta-1,2,3-trienoxy-3,4,5,6,7-pentakis[[2-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]-3,4,5,6-tetramethyloctan-2-yl] N-[2-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate
SMILESC=C=C=COC(C)(OC(=O)Nc1nc2ccccc2c2c1nc(CC)n2CC(C)(C)O)C(C)(OC(=O)Nc1nc2ccccc2c2c1nc(CC)n2CC(C)(C)O)C(C)(OC(=O)Nc1nc2ccccc2c2c1nc(CC)n2CC(C)(C)O)C(C)(OC(=O)Nc1nc2ccccc2c2c1nc(CC)n2CC(C)(C)O)C(C)(OC(=O)Nc1nc2ccccc2c2c1nc(CC)n2CC(C)(C)O)C(C)OC(=O)Nc1nc2ccccc2c2c1nc(CC)n2CC(C)(C)O
InChIInChI=1S/C118H136N24O19/c1-26-33-58-155-118(25,161-107(148)136-101-89-95(71-51-39-45-57-77(71)124-101)142(64-113(19,20)154)83(32-7)130-89)117(24,160-106(147)135-100-88-94(70-50-38-44-56-76(70)123-100)141(63-112(17,18)153)82(31-6)129-88)116(23,159-105(146)134-99-87-93(69-49-37-43-55-75(69)122-99)140(62-111(15,16)152)81(30-5)128-87)115(22,158-104(145)133-98-86-92(68-48-36-42-54-74(68)121-98)139(61-110(13,14)151)80(29-4)127-86)114(21,157-103(144)132-97-85-91(67-47-35-41-53-73(67)120-97)138(60-109(11,12)150)79(28-3)126-85)65(8)156-102(143)131-96-84-90(66-46-34-40-52-72(66)119-96)137(59-108(9,10)149)78(27-2)125-84/h34-58,65,149-154H,1,27-32,59-64H2,2-25H3,(H,119,131,143)(H,120,132,144)(H,121,133,145)(H,122,134,146)(H,123,135,147)(H,124,136,148)
InChIKeyGCFFUKQHOUXEOB-UHFFFAOYSA-N
XLogP20.48
TPSA544.85 Ų
H-Bond Donors12
H-Bond Acceptors37
Rotatable Bonds37
Heavy Atoms161
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002194.53
LogP ≤ 520.48
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-buta-1,2,3-trienoxy-3,4,5,6,7-pentakis[[2-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]-3,4,5,6-tetramethyloctan-2-yl] N-[2-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate?
The IUPAC name of [7-buta-1,2,3-trienoxy-3,4,5,6,7-pentakis[[2-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]-3,4,5,6-tetramethyloctan-2-yl] N-[2-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate (CID 89398551) is [7-buta-1,2,3-trienoxy-3,4,5,6,7-pentakis[[2-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]-3,4,5,6-tetramethyloctan-2-yl] N-[2-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate.
What is the SMILES notation for [7-buta-1,2,3-trienoxy-3,4,5,6,7-pentakis[[2-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]-3,4,5,6-tetramethyloctan-2-yl] N-[2-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate?
The canonical SMILES for [7-buta-1,2,3-trienoxy-3,4,5,6,7-pentakis[[2-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]-3,4,5,6-tetramethyloctan-2-yl] N-[2-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate is C=C=C=COC(C)(OC(=O)Nc1nc2ccccc2c2c1nc(CC)n2CC(C)(C)O)C(C)(OC(=O)Nc1nc2ccccc2c2c1nc(CC)n2CC(C)(C)O)C(C)(OC(=O)Nc1nc2ccccc2c2c1nc(CC)n2CC(C)(C)O)C(C)(OC(=O)Nc1nc2ccccc2c2c1nc(CC)n2CC(C)(C)O)C(C)(OC(=O)Nc1nc2ccccc2c2c1nc(CC)n2CC(C)(C)O)C(C)OC(=O)Nc1nc2ccccc2c2c1nc(CC)n2CC(C)(C)O.
What is the InChIKey of [7-buta-1,2,3-trienoxy-3,4,5,6,7-pentakis[[2-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]-3,4,5,6-tetramethyloctan-2-yl] N-[2-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate?
The InChIKey is GCFFUKQHOUXEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C118H136N24O19/c1-26-33-58-155-118(25,161-107(148)136-101-89-95(71-51-39-45-57-77(71)124-101)142(64-113(19,20)154)83(32-7)130-89)117(24,160-106(147)135-100-88-94(70-50-38-44-56-76(70)123-100)141(63-112(17,18)153)82(31-6)129-88)116(23,159-105(146)134-99-87-93(69-49-37-43-55-75(69)122-99)140(62-111(15,16)152)81(30-5)128-87)115(22,158-104(145)133-98-86-92(68-48-36-42-54-74(68)121-98)139(61-110(13,14)151)80(29-4)127-86)114(21,157-103(144)132-97-85-91(67-47-35-41-53-73(67)120-97)138(60-109(11,12)150)79(28-3)126-85)65(8)156-102(143)131-96-84-90(66-46-34-40-52-72(66)119-96)137(59-108(9,10)149)78(27-2)125-84/h34-58,65,149-154H,1,27-32,59-64H2,2-25H3,(H,119,131,143)(H,120,132,144)(H,121,133,145)(H,122,134,146)(H,123,135,147)(H,124,136,148).
What are the key properties of [7-buta-1,2,3-trienoxy-3,4,5,6,7-pentakis[[2-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]-3,4,5,6-tetramethyloctan-2-yl] N-[2-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate?
[7-buta-1,2,3-trienoxy-3,4,5,6,7-pentakis[[2-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]-3,4,5,6-tetramethyloctan-2-yl] N-[2-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate has a molecular weight of 2194.53 g/mol, XLogP of 20.48, 37 rotatable bonds, 12 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for [7-buta-1,2,3-trienoxy-3,4,5,6,7-pentakis[[2-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]-3,4,5,6-tetramethyloctan-2-yl] N-[2-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate is sourced from PubChem (CID 89398551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).