actinium;carbanide;[2-[3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]-4-methylphenyl]-3,4,5,6-tetrahydro-2H-pyran-6-id-4-yl] acetate

C28H37Ac2NO5-2 — CID 153338120

IUPACactinium;carbanide;[2-[3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]-4-methylphenyl]-3,4,5,6-tetrahydro-2H-pyran-6-id-4-yl] acetate
SMILESCCOc1ccc(C(c2cc(C3CC(OC(C)=O)C[CH-]O3)ccc2C)N2CCOCC2)cc1.[Ac].[Ac].[CH3-]
InChIInChI=1S/C27H34NO5.CH3.2Ac/c1-4-31-23-9-7-21(8-10-23)27(28-12-15-30-16-13-28)25-17-22(6-5-19(25)2)26-18-24(11-14-32-26)33-20(3)29;;;/h5-10,14,17,24,26-27H,4,11-13,15-16,18H2,1-3H3;1H3;;/q2*-1;;
InChIKeyMAQWQJLTIMGHQN-UHFFFAOYSA-N
MW921.61 g/mol
LogP5.21
Rot. Bonds7

About actinium;carbanide;[2-[3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]-4-methylphenyl]-3,4,5,6-tetrahydro-2H-pyran-6-id-4-yl] acetate

actinium;carbanide;[2-[3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]-4-methylphenyl]-3,4,5,6-tetrahydro-2H-pyran-6-id-4-yl] acetate (PubChem CID 153338120) has the molecular formula C28H37Ac2NO5-2 and a molecular weight of 921.61 g/mol. Its IUPAC name is actinium;carbanide;[2-[3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]-4-methylphenyl]-3,4,5,6-tetrahydro-2H-pyran-6-id-4-yl] acetate.

Molecular Properties

Compound Nameactinium;carbanide;[2-[3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]-4-methylphenyl]-3,4,5,6-tetrahydro-2H-pyran-6-id-4-yl] acetate
PubChem CID153338120
Molecular FormulaC28H37Ac2NO5-2
Molecular Weight921.61 g/mol
Exact Mass921.32
IUPAC Nameactinium;carbanide;[2-[3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]-4-methylphenyl]-3,4,5,6-tetrahydro-2H-pyran-6-id-4-yl] acetate
SMILESCCOc1ccc(C(c2cc(C3CC(OC(C)=O)C[CH-]O3)ccc2C)N2CCOCC2)cc1.[Ac].[Ac].[CH3-]
InChIInChI=1S/C27H34NO5.CH3.2Ac/c1-4-31-23-9-7-21(8-10-23)27(28-12-15-30-16-13-28)25-17-22(6-5-19(25)2)26-18-24(11-14-32-26)33-20(3)29;;;/h5-10,14,17,24,26-27H,4,11-13,15-16,18H2,1-3H3;1H3;;/q2*-1;;
InChIKeyMAQWQJLTIMGHQN-UHFFFAOYSA-N
XLogP5.21
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.61
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

cesium;actinium;carbanide;[2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-3,4,5,6-tetrahydro-2H-pyran-6-id-4-yl] acetate;ethane
CID 153338137
(2S)-2-(4-ethoxyphenyl)-2-morpholin-4-ylacetic acid
CID 27378601
1-[(4-ethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 3572027
[4-[1H-indol-3-yl(morpholin-4-yl)methyl]phenyl] acetate
CID 110453317
N-[3-[(S)-(4-ethoxyphenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 1416567
N-[3-[(R)-(4-ethoxyphenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]-4-methoxybenzamide
CID 1179711
1-[(3,5-dimethylphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3878307
2-[1-(4-ethoxyphenyl)ethylamino]-1-morpholin-4-ylpropan-1-one
CID 47016534
2-[(4-ethoxyphenyl)methylamino]-1-morpholin-4-ylpropan-1-one
CID 115593323
2-cyclopropyl-N-[2-(4-ethoxyphenyl)-2-morpholin-4-ylethyl]propanamide
CID 110621760
N-[5-ethyl-3-[(4-methoxyphenyl)-morpholin-4-ylmethyl]thiophen-2-yl]benzamide
CID 3542310
N-[3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 46740166

Frequently Asked Questions

What is the IUPAC name of actinium;carbanide;[2-[3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]-4-methylphenyl]-3,4,5,6-tetrahydro-2H-pyran-6-id-4-yl] acetate?
The IUPAC name of actinium;carbanide;[2-[3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]-4-methylphenyl]-3,4,5,6-tetrahydro-2H-pyran-6-id-4-yl] acetate (CID 153338120) is actinium;carbanide;[2-[3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]-4-methylphenyl]-3,4,5,6-tetrahydro-2H-pyran-6-id-4-yl] acetate.
What is the SMILES notation for actinium;carbanide;[2-[3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]-4-methylphenyl]-3,4,5,6-tetrahydro-2H-pyran-6-id-4-yl] acetate?
The canonical SMILES for actinium;carbanide;[2-[3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]-4-methylphenyl]-3,4,5,6-tetrahydro-2H-pyran-6-id-4-yl] acetate is CCOc1ccc(C(c2cc(C3CC(OC(C)=O)C[CH-]O3)ccc2C)N2CCOCC2)cc1.[Ac].[Ac].[CH3-].
What is the InChIKey of actinium;carbanide;[2-[3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]-4-methylphenyl]-3,4,5,6-tetrahydro-2H-pyran-6-id-4-yl] acetate?
The InChIKey is MAQWQJLTIMGHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34NO5.CH3.2Ac/c1-4-31-23-9-7-21(8-10-23)27(28-12-15-30-16-13-28)25-17-22(6-5-19(25)2)26-18-24(11-14-32-26)33-20(3)29;;;/h5-10,14,17,24,26-27H,4,11-13,15-16,18H2,1-3H3;1H3;;/q2*-1;;.
What are the key properties of actinium;carbanide;[2-[3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]-4-methylphenyl]-3,4,5,6-tetrahydro-2H-pyran-6-id-4-yl] acetate?
actinium;carbanide;[2-[3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]-4-methylphenyl]-3,4,5,6-tetrahydro-2H-pyran-6-id-4-yl] acetate has a molecular weight of 921.61 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;carbanide;[2-[3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]-4-methylphenyl]-3,4,5,6-tetrahydro-2H-pyran-6-id-4-yl] acetate is sourced from PubChem (CID 153338120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).