5-cyclopentyl-1-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-8-methoxy-7-prop-2-enoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one

C27H36N2O6 — CID 134786273

IUPAC5-cyclopentyl-1-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-8-methoxy-7-prop-2-enoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one
SMILESC=CCOc1c(OC)ccc2c1CN(C1CCCC1)C(=O)CCN2CC(O)COCc1ccco1
InChIInChI=1S/C27H36N2O6/c1-3-14-35-27-23-17-29(20-7-4-5-8-20)26(31)12-13-28(24(23)10-11-25(27)32-2)16-21(30)18-33-19-22-9-6-15-34-22/h3,6,9-11,15,20-21,30H,1,4-5,7-8,12-14,16-19H2,2H3
InChIKeyDKAAMKWJNNVERS-UHFFFAOYSA-N
MW484.59 g/mol
LogP3.91
Rot. Bonds11

About 5-cyclopentyl-1-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-8-methoxy-7-prop-2-enoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one

5-cyclopentyl-1-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-8-methoxy-7-prop-2-enoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one (PubChem CID 134786273) has the molecular formula C27H36N2O6 and a molecular weight of 484.59 g/mol. Its IUPAC name is 5-cyclopentyl-1-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-8-methoxy-7-prop-2-enoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one.

Molecular Properties

Compound Name5-cyclopentyl-1-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-8-methoxy-7-prop-2-enoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one
PubChem CID134786273
Molecular FormulaC27H36N2O6
Molecular Weight484.59 g/mol
Exact Mass484.26
IUPAC Name5-cyclopentyl-1-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-8-methoxy-7-prop-2-enoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one
SMILESC=CCOc1c(OC)ccc2c1CN(C1CCCC1)C(=O)CCN2CC(O)COCc1ccco1
InChIInChI=1S/C27H36N2O6/c1-3-14-35-27-23-17-29(20-7-4-5-8-20)26(31)12-13-28(24(23)10-11-25(27)32-2)16-21(30)18-33-19-22-9-6-15-34-22/h3,6,9-11,15,20-21,30H,1,4-5,7-8,12-14,16-19H2,2H3
InChIKeyDKAAMKWJNNVERS-UHFFFAOYSA-N
XLogP3.91
TPSA84.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-8-methoxy-5-propan-2-yl-7-prop-2-enoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one
CID 134786232
5-(furan-2-ylmethyl)-1-(2-hydroxy-3-prop-2-enoxypropyl)-8-methoxy-7-prop-2-enoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one
CID 134786320
1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-8-methoxy-7-prop-2-enoxy-5-prop-2-enyl-3,6-dihydro-2H-1,5-benzodiazocin-4-one
CID 134786327
1-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-5-(3-methylbut-2-enyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one
CID 70655775
5-cyclopentyl-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one
CID 134787075
1-[(2R)-2-[(2S)-1-[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95316604
1-(furan-2-ylmethoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 2771920
(2S)-1-(furan-2-ylmethoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 942774
(3S)-2-[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 100852297
N-[[(2S)-4-[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]morpholin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide
CID 92989372
(2S)-1-(furan-2-ylmethoxy)-3-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]propan-2-ol
CID 124778946
2-[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-2-azaspiro[4.5]decane-1,3-dione
CID 31580066

Frequently Asked Questions

What is the IUPAC name of 5-cyclopentyl-1-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-8-methoxy-7-prop-2-enoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
The IUPAC name of 5-cyclopentyl-1-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-8-methoxy-7-prop-2-enoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one (CID 134786273) is 5-cyclopentyl-1-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-8-methoxy-7-prop-2-enoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one.
What is the SMILES notation for 5-cyclopentyl-1-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-8-methoxy-7-prop-2-enoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
The canonical SMILES for 5-cyclopentyl-1-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-8-methoxy-7-prop-2-enoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one is C=CCOc1c(OC)ccc2c1CN(C1CCCC1)C(=O)CCN2CC(O)COCc1ccco1.
What is the InChIKey of 5-cyclopentyl-1-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-8-methoxy-7-prop-2-enoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
The InChIKey is DKAAMKWJNNVERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O6/c1-3-14-35-27-23-17-29(20-7-4-5-8-20)26(31)12-13-28(24(23)10-11-25(27)32-2)16-21(30)18-33-19-22-9-6-15-34-22/h3,6,9-11,15,20-21,30H,1,4-5,7-8,12-14,16-19H2,2H3.
What are the key properties of 5-cyclopentyl-1-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-8-methoxy-7-prop-2-enoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
5-cyclopentyl-1-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-8-methoxy-7-prop-2-enoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one has a molecular weight of 484.59 g/mol, XLogP of 3.91, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentyl-1-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-8-methoxy-7-prop-2-enoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one is sourced from PubChem (CID 134786273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).