[1a-butyl-2-[3-hydroxy-4-(5-hydroxy-5-methyl-4-pyrimidin-2-yloxyhexyl)cyclopentyl]-5,5-dimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-6-yl] morpholine-4-carboxylate

C38H61N3O6 — CID 123299354

IUPAC[1a-butyl-2-[3-hydroxy-4-(5-hydroxy-5-methyl-4-pyrimidin-2-yloxyhexyl)cyclopentyl]-5,5-dimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-6-yl] morpholine-4-carboxylate
SMILESCCCCC12CC13CCC(OC(=O)N1CCOCC1)C(C)(C)C3CCC2C1CC(O)C(CCCC(Oc2ncccn2)C(C)(C)O)C1
InChIInChI=1S/C38H61N3O6/c1-6-7-15-37-25-38(37)16-14-31(47-34(43)41-19-21-45-22-20-41)35(2,3)30(38)13-12-28(37)27-23-26(29(42)24-27)10-8-11-32(36(4,5)44)46-33-39-17-9-18-40-33/h9,17-18,26-32,42,44H,6-8,10-16,19-25H2,1-5H3
InChIKeyWRVLWADVKSBIEG-UHFFFAOYSA-N
MW655.92 g/mol
LogP6.80
Rot. Bonds12

About [1a-butyl-2-[3-hydroxy-4-(5-hydroxy-5-methyl-4-pyrimidin-2-yloxyhexyl)cyclopentyl]-5,5-dimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-6-yl] morpholine-4-carboxylate

[1a-butyl-2-[3-hydroxy-4-(5-hydroxy-5-methyl-4-pyrimidin-2-yloxyhexyl)cyclopentyl]-5,5-dimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-6-yl] morpholine-4-carboxylate (PubChem CID 123299354) has the molecular formula C38H61N3O6 and a molecular weight of 655.92 g/mol. Its IUPAC name is [1a-butyl-2-[3-hydroxy-4-(5-hydroxy-5-methyl-4-pyrimidin-2-yloxyhexyl)cyclopentyl]-5,5-dimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-6-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[1a-butyl-2-[3-hydroxy-4-(5-hydroxy-5-methyl-4-pyrimidin-2-yloxyhexyl)cyclopentyl]-5,5-dimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-6-yl] morpholine-4-carboxylate
PubChem CID123299354
Molecular FormulaC38H61N3O6
Molecular Weight655.92 g/mol
Exact Mass655.46
IUPAC Name[1a-butyl-2-[3-hydroxy-4-(5-hydroxy-5-methyl-4-pyrimidin-2-yloxyhexyl)cyclopentyl]-5,5-dimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-6-yl] morpholine-4-carboxylate
SMILESCCCCC12CC13CCC(OC(=O)N1CCOCC1)C(C)(C)C3CCC2C1CC(O)C(CCCC(Oc2ncccn2)C(C)(C)O)C1
InChIInChI=1S/C38H61N3O6/c1-6-7-15-37-25-38(37)16-14-31(47-34(43)41-19-21-45-22-20-41)35(2,3)30(38)13-12-28(37)27-23-26(29(42)24-27)10-8-11-32(36(4,5)44)46-33-39-17-9-18-40-33/h9,17-18,26-32,42,44H,6-8,10-16,19-25H2,1-5H3
InChIKeyWRVLWADVKSBIEG-UHFFFAOYSA-N
XLogP6.80
TPSA114.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.92
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [1a-butyl-2-[3-hydroxy-4-(5-hydroxy-5-methyl-4-pyrimidin-2-yloxyhexyl)cyclopentyl]-5,5-dimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-6-yl] morpholine-4-carboxylate with MolForge

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Related Compounds

[1a-butyl-2-[2-(1-ethoxy-2-hydroxy-2-methylpropyl)-7-hydroxy-4,6-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran-6-yl]-1,5,5-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-6-yl] morpholine-4-carboxylate
CID 123407796
ethane;[(1S,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxylate;molecular hydrogen
CID 144550974
[(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1R)-1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] morpholine-4-carboxylate
CID 58469107
[(1S,4R,5R,6R,11R,12R,16R,18S)-12-amino-8-[(1R)-1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] morpholine-4-carboxylate
CID 163537391
[(3R,6S,12S,13R)-12-[(1S)-1-hydroxyethyl]-13-[(2R,6R)-5-methoxy-7-methyl-6-(methylcarbamoyloxy)octan-2-yl]-7,7,12,13-tetramethyl-6-tetracyclo[9.4.0.01,3.03,8]pentadecanyl] morpholine-4-carboxylate
CID 89436284
[(1S,4R,5R,6R,11R,12S,18S,21R)-8-[(1R)-1-carbamoyloxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] morpholine-4-carboxylate
CID 89436285
[2-[[(1S,4R,6R,8R,10S,11R,12S,13R,16R)-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-pyridin-2-ylmethanone
CID 58468932
1-[2-[[12-amino-8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]pentan-1-one
CID 123165181
[12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(3-methoxyazetidin-1-yl)azetidine-1-carboxylate
CID 123337441
[8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 1-methylpyrrolidine-2-carboxylate
CID 144551107
[2-[[8-(1,2-dihydroxy-2-methylpropyl)-11-hydroxy-4,12,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-(3-methyloxetan-3-yl)methanone
CID 123158903
[12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] N-(2-morpholin-4-ylethyl)carbamate
CID 123763401

Frequently Asked Questions

What is the IUPAC name of [1a-butyl-2-[3-hydroxy-4-(5-hydroxy-5-methyl-4-pyrimidin-2-yloxyhexyl)cyclopentyl]-5,5-dimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-6-yl] morpholine-4-carboxylate?
The IUPAC name of [1a-butyl-2-[3-hydroxy-4-(5-hydroxy-5-methyl-4-pyrimidin-2-yloxyhexyl)cyclopentyl]-5,5-dimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-6-yl] morpholine-4-carboxylate (CID 123299354) is [1a-butyl-2-[3-hydroxy-4-(5-hydroxy-5-methyl-4-pyrimidin-2-yloxyhexyl)cyclopentyl]-5,5-dimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-6-yl] morpholine-4-carboxylate.
What is the SMILES notation for [1a-butyl-2-[3-hydroxy-4-(5-hydroxy-5-methyl-4-pyrimidin-2-yloxyhexyl)cyclopentyl]-5,5-dimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-6-yl] morpholine-4-carboxylate?
The canonical SMILES for [1a-butyl-2-[3-hydroxy-4-(5-hydroxy-5-methyl-4-pyrimidin-2-yloxyhexyl)cyclopentyl]-5,5-dimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-6-yl] morpholine-4-carboxylate is CCCCC12CC13CCC(OC(=O)N1CCOCC1)C(C)(C)C3CCC2C1CC(O)C(CCCC(Oc2ncccn2)C(C)(C)O)C1.
What is the InChIKey of [1a-butyl-2-[3-hydroxy-4-(5-hydroxy-5-methyl-4-pyrimidin-2-yloxyhexyl)cyclopentyl]-5,5-dimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-6-yl] morpholine-4-carboxylate?
The InChIKey is WRVLWADVKSBIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H61N3O6/c1-6-7-15-37-25-38(37)16-14-31(47-34(43)41-19-21-45-22-20-41)35(2,3)30(38)13-12-28(37)27-23-26(29(42)24-27)10-8-11-32(36(4,5)44)46-33-39-17-9-18-40-33/h9,17-18,26-32,42,44H,6-8,10-16,19-25H2,1-5H3.
What are the key properties of [1a-butyl-2-[3-hydroxy-4-(5-hydroxy-5-methyl-4-pyrimidin-2-yloxyhexyl)cyclopentyl]-5,5-dimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-6-yl] morpholine-4-carboxylate?
[1a-butyl-2-[3-hydroxy-4-(5-hydroxy-5-methyl-4-pyrimidin-2-yloxyhexyl)cyclopentyl]-5,5-dimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-6-yl] morpholine-4-carboxylate has a molecular weight of 655.92 g/mol, XLogP of 6.80, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1a-butyl-2-[3-hydroxy-4-(5-hydroxy-5-methyl-4-pyrimidin-2-yloxyhexyl)cyclopentyl]-5,5-dimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-6-yl] morpholine-4-carboxylate is sourced from PubChem (CID 123299354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).