acetaldehyde;acetic acid;[4-acetyloxy-6-[4-methyl-3-[[4-[3-[9-[2-(2-methylpropylcarbamoylamino)acetyl]-2,9-diazaspiro[5.5]undecan-2-yl]propoxy]phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate;ethane;methanol

C52H81N5O12 — CID 144840190

IUPACacetaldehyde;acetic acid;[4-acetyloxy-6-[4-methyl-3-[[4-[3-[9-[2-(2-methylpropylcarbamoylamino)acetyl]-2,9-diazaspiro[5.5]undecan-2-yl]propoxy]phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate;ethane;methanol
SMILESCC.CC(=O)O.CC(=O)OCC1CC(OC(C)=O)CC(n2cc(Cc3ccc(OCCCN4CCCC5(CCN(C(=O)CNC(=O)NCC(C)C)CC5)C4)cc3)c3c(C)cccc32)O1.CC=O.CO
InChIInChI=1S/C45H63N5O8.C2H4O2.C2H4O.C2H6.CH4O/c1-31(2)26-46-44(54)47-27-41(53)49-20-16-45(17-21-49)15-7-18-48(30-45)19-8-22-55-37-13-11-35(12-14-37)23-36-28-50(40-10-6-9-32(3)43(36)40)42-25-38(57-34(5)52)24-39(58-42)29-56-33(4)51;1-2(3)4;1-2-3;2*1-2/h6,9-14,28,31,38-39,42H,7-8,15-27,29-30H2,1-5H3,(H2,46,47,54);1H3,(H,3,4);2H,1H3;1-2H3;2H,1H3
InChIKeyIJZWPVWKPLVIBB-UHFFFAOYSA-N
MW968.24 g/mol
LogP7.07
Rot. Bonds15

About acetaldehyde;acetic acid;[4-acetyloxy-6-[4-methyl-3-[[4-[3-[9-[2-(2-methylpropylcarbamoylamino)acetyl]-2,9-diazaspiro[5.5]undecan-2-yl]propoxy]phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate;ethane;methanol

acetaldehyde;acetic acid;[4-acetyloxy-6-[4-methyl-3-[[4-[3-[9-[2-(2-methylpropylcarbamoylamino)acetyl]-2,9-diazaspiro[5.5]undecan-2-yl]propoxy]phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate;ethane;methanol (PubChem CID 144840190) has the molecular formula C52H81N5O12 and a molecular weight of 968.24 g/mol. Its IUPAC name is acetaldehyde;acetic acid;[4-acetyloxy-6-[4-methyl-3-[[4-[3-[9-[2-(2-methylpropylcarbamoylamino)acetyl]-2,9-diazaspiro[5.5]undecan-2-yl]propoxy]phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate;ethane;methanol.

Molecular Properties

Compound Nameacetaldehyde;acetic acid;[4-acetyloxy-6-[4-methyl-3-[[4-[3-[9-[2-(2-methylpropylcarbamoylamino)acetyl]-2,9-diazaspiro[5.5]undecan-2-yl]propoxy]phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate;ethane;methanol
PubChem CID144840190
Molecular FormulaC52H81N5O12
Molecular Weight968.24 g/mol
Exact Mass967.59
IUPAC Nameacetaldehyde;acetic acid;[4-acetyloxy-6-[4-methyl-3-[[4-[3-[9-[2-(2-methylpropylcarbamoylamino)acetyl]-2,9-diazaspiro[5.5]undecan-2-yl]propoxy]phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate;ethane;methanol
SMILESCC.CC(=O)O.CC(=O)OCC1CC(OC(C)=O)CC(n2cc(Cc3ccc(OCCCN4CCCC5(CCN(C(=O)CNC(=O)NCC(C)C)CC5)C4)cc3)c3c(C)cccc32)O1.CC=O.CO
InChIInChI=1S/C45H63N5O8.C2H4O2.C2H4O.C2H6.CH4O/c1-31(2)26-46-44(54)47-27-41(53)49-20-16-45(17-21-49)15-7-18-48(30-45)19-8-22-55-37-13-11-35(12-14-37)23-36-28-50(40-10-6-9-32(3)43(36)40)42-25-38(57-34(5)52)24-39(58-42)29-56-33(4)51;1-2(3)4;1-2-3;2*1-2/h6,9-14,28,31,38-39,42H,7-8,15-27,29-30H2,1-5H3,(H2,46,47,54);1H3,(H,3,4);2H,1H3;1-2H3;2H,1H3
InChIKeyIJZWPVWKPLVIBB-UHFFFAOYSA-N
XLogP7.07
TPSA215.27 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500968.24
LogP ≤ 57.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze acetaldehyde;acetic acid;[4-acetyloxy-6-[4-methyl-3-[[4-[3-[9-[2-(2-methylpropylcarbamoylamino)acetyl]-2,9-diazaspiro[5.5]undecan-2-yl]propoxy]phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate;ethane;methanol with MolForge

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Related Compounds

acetic acid;[4-acetyloxy-6-[3-[[4-[3-[(2E)-2-ethenylpenta-2,4-dienoxy]propoxy]phenyl]methyl]-4-methylindol-1-yl]oxan-2-yl]methyl acetate;ethane
CID 144840184
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-methyl-3-[[4-[(E)-4-[9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,9-diazaspiro[5.5]undecan-2-yl]but-2-enyl]phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate
CID 118024422
2-(methylamino)-1-[2-[3-[4-[(4-methyl-1H-indol-3-yl)methyl]phenoxy]propyl]-2,9-diazaspiro[5.5]undecan-9-yl]ethanone
CID 139409459
[(2R,3R,4R)-3,4,5-triacetyloxy-2-[3-[[4-(3-hydroxypropoxy)phenyl]methyl]-4-methylindol-1-yl]-3,4-dihydro-2H-pyran-6-yl]methyl acetate
CID 163853710
2-methyl-N-[2-oxo-2-[(5S)-9-(3-phenylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]ethyl]propanamide
CID 126426416
tert-butyl 2-[4-[4-[[3-[4-benzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]-3-methylphenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate
CID 123602020
acetic acid;[(2S,4R,6R)-4-acetyloxy-6-[3-[(4-hydroxyphenyl)methyl]-4-methylphenyl]oxan-2-yl]methyl acetate
CID 143282390
[(2R,3S,4R,6R)-3-acetyloxy-2-(1-hydroxyethoxymethyl)-6-[4-methyl-3-(4-phenylmethoxybenzoyl)indol-1-yl]oxan-4-yl] acetate
CID 130331577
2-(4-fluorophenyl)-1-[9-(2-phenoxyethyl)-2,9-diazaspiro[4.5]decan-2-yl]ethanone
CID 131662022
2-(3-methoxyphenyl)-1-[(5R)-9-(2-phenoxyethyl)-2,9-diazaspiro[4.5]decan-2-yl]ethanone
CID 97483457
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate
CID 67199097
2-methylpropyl 4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]-4-hydroxypiperidine-1-carboxylate
CID 69128974

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;acetic acid;[4-acetyloxy-6-[4-methyl-3-[[4-[3-[9-[2-(2-methylpropylcarbamoylamino)acetyl]-2,9-diazaspiro[5.5]undecan-2-yl]propoxy]phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate;ethane;methanol?
The IUPAC name of acetaldehyde;acetic acid;[4-acetyloxy-6-[4-methyl-3-[[4-[3-[9-[2-(2-methylpropylcarbamoylamino)acetyl]-2,9-diazaspiro[5.5]undecan-2-yl]propoxy]phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate;ethane;methanol (CID 144840190) is acetaldehyde;acetic acid;[4-acetyloxy-6-[4-methyl-3-[[4-[3-[9-[2-(2-methylpropylcarbamoylamino)acetyl]-2,9-diazaspiro[5.5]undecan-2-yl]propoxy]phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate;ethane;methanol.
What is the SMILES notation for acetaldehyde;acetic acid;[4-acetyloxy-6-[4-methyl-3-[[4-[3-[9-[2-(2-methylpropylcarbamoylamino)acetyl]-2,9-diazaspiro[5.5]undecan-2-yl]propoxy]phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate;ethane;methanol?
The canonical SMILES for acetaldehyde;acetic acid;[4-acetyloxy-6-[4-methyl-3-[[4-[3-[9-[2-(2-methylpropylcarbamoylamino)acetyl]-2,9-diazaspiro[5.5]undecan-2-yl]propoxy]phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate;ethane;methanol is CC.CC(=O)O.CC(=O)OCC1CC(OC(C)=O)CC(n2cc(Cc3ccc(OCCCN4CCCC5(CCN(C(=O)CNC(=O)NCC(C)C)CC5)C4)cc3)c3c(C)cccc32)O1.CC=O.CO.
What is the InChIKey of acetaldehyde;acetic acid;[4-acetyloxy-6-[4-methyl-3-[[4-[3-[9-[2-(2-methylpropylcarbamoylamino)acetyl]-2,9-diazaspiro[5.5]undecan-2-yl]propoxy]phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate;ethane;methanol?
The InChIKey is IJZWPVWKPLVIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H63N5O8.C2H4O2.C2H4O.C2H6.CH4O/c1-31(2)26-46-44(54)47-27-41(53)49-20-16-45(17-21-49)15-7-18-48(30-45)19-8-22-55-37-13-11-35(12-14-37)23-36-28-50(40-10-6-9-32(3)43(36)40)42-25-38(57-34(5)52)24-39(58-42)29-56-33(4)51;1-2(3)4;1-2-3;2*1-2/h6,9-14,28,31,38-39,42H,7-8,15-27,29-30H2,1-5H3,(H2,46,47,54);1H3,(H,3,4);2H,1H3;1-2H3;2H,1H3.
What are the key properties of acetaldehyde;acetic acid;[4-acetyloxy-6-[4-methyl-3-[[4-[3-[9-[2-(2-methylpropylcarbamoylamino)acetyl]-2,9-diazaspiro[5.5]undecan-2-yl]propoxy]phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate;ethane;methanol?
acetaldehyde;acetic acid;[4-acetyloxy-6-[4-methyl-3-[[4-[3-[9-[2-(2-methylpropylcarbamoylamino)acetyl]-2,9-diazaspiro[5.5]undecan-2-yl]propoxy]phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate;ethane;methanol has a molecular weight of 968.24 g/mol, XLogP of 7.07, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;acetic acid;[4-acetyloxy-6-[4-methyl-3-[[4-[3-[9-[2-(2-methylpropylcarbamoylamino)acetyl]-2,9-diazaspiro[5.5]undecan-2-yl]propoxy]phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate;ethane;methanol is sourced from PubChem (CID 144840190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).