(5R,6S)-5-[[(6R)-6-(2-cyclopropylethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]methyl]-7-hydroxy-1-methoxy-5-(methoxymethoxy)-6-methylhept-2-yn-4-one

C25H35NO5 — CID 131993384

IUPAC(5R,6S)-5-[[(6R)-6-(2-cyclopropylethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]methyl]-7-hydroxy-1-methoxy-5-(methoxymethoxy)-6-methylhept-2-yn-4-one
SMILESCOCC#CC(=O)[C@](Cc1nccc2c1C[C@H](CCC1CC1)C2)(OCOC)[C@@H](C)CO
InChIInChI=1S/C25H35NO5/c1-18(16-27)25(31-17-30-3,24(28)5-4-12-29-2)15-23-22-14-20(9-8-19-6-7-19)13-21(22)10-11-26-23/h10-11,18-20,27H,6-9,12-17H2,1-3H3/t18-,20+,25+/m0/s1
InChIKeyGNOXIBSCDJTFJO-DMJCMNNJSA-N
MW429.56 g/mol
LogP2.74
Rot. Bonds12

About (5R,6S)-5-[[(6R)-6-(2-cyclopropylethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]methyl]-7-hydroxy-1-methoxy-5-(methoxymethoxy)-6-methylhept-2-yn-4-one

(5R,6S)-5-[[(6R)-6-(2-cyclopropylethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]methyl]-7-hydroxy-1-methoxy-5-(methoxymethoxy)-6-methylhept-2-yn-4-one (PubChem CID 131993384) has the molecular formula C25H35NO5 and a molecular weight of 429.56 g/mol. Its IUPAC name is (5R,6S)-5-[[(6R)-6-(2-cyclopropylethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]methyl]-7-hydroxy-1-methoxy-5-(methoxymethoxy)-6-methylhept-2-yn-4-one.

Molecular Properties

Compound Name(5R,6S)-5-[[(6R)-6-(2-cyclopropylethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]methyl]-7-hydroxy-1-methoxy-5-(methoxymethoxy)-6-methylhept-2-yn-4-one
PubChem CID131993384
Molecular FormulaC25H35NO5
Molecular Weight429.56 g/mol
Exact Mass429.25
IUPAC Name(5R,6S)-5-[[(6R)-6-(2-cyclopropylethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]methyl]-7-hydroxy-1-methoxy-5-(methoxymethoxy)-6-methylhept-2-yn-4-one
SMILESCOCC#CC(=O)[C@](Cc1nccc2c1C[C@H](CCC1CC1)C2)(OCOC)[C@@H](C)CO
InChIInChI=1S/C25H35NO5/c1-18(16-27)25(31-17-30-3,24(28)5-4-12-29-2)15-23-22-14-20(9-8-19-6-7-19)13-21(22)10-11-26-23/h10-11,18-20,27H,6-9,12-17H2,1-3H3/t18-,20+,25+/m0/s1
InChIKeyGNOXIBSCDJTFJO-DMJCMNNJSA-N
XLogP2.74
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-[[(6R)-6-(2-cyclopropylethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]methyl]-7-hydroxy-1-methoxy-5-(methoxymethoxy)-6-methylhept-2-yn-4-one?
The IUPAC name of (5R,6S)-5-[[(6R)-6-(2-cyclopropylethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]methyl]-7-hydroxy-1-methoxy-5-(methoxymethoxy)-6-methylhept-2-yn-4-one (CID 131993384) is (5R,6S)-5-[[(6R)-6-(2-cyclopropylethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]methyl]-7-hydroxy-1-methoxy-5-(methoxymethoxy)-6-methylhept-2-yn-4-one.
What is the SMILES notation for (5R,6S)-5-[[(6R)-6-(2-cyclopropylethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]methyl]-7-hydroxy-1-methoxy-5-(methoxymethoxy)-6-methylhept-2-yn-4-one?
The canonical SMILES for (5R,6S)-5-[[(6R)-6-(2-cyclopropylethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]methyl]-7-hydroxy-1-methoxy-5-(methoxymethoxy)-6-methylhept-2-yn-4-one is COCC#CC(=O)[C@](Cc1nccc2c1C[C@H](CCC1CC1)C2)(OCOC)[C@@H](C)CO.
What is the InChIKey of (5R,6S)-5-[[(6R)-6-(2-cyclopropylethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]methyl]-7-hydroxy-1-methoxy-5-(methoxymethoxy)-6-methylhept-2-yn-4-one?
The InChIKey is GNOXIBSCDJTFJO-DMJCMNNJSA-N. The full InChI is InChI=1S/C25H35NO5/c1-18(16-27)25(31-17-30-3,24(28)5-4-12-29-2)15-23-22-14-20(9-8-19-6-7-19)13-21(22)10-11-26-23/h10-11,18-20,27H,6-9,12-17H2,1-3H3/t18-,20+,25+/m0/s1.
What are the key properties of (5R,6S)-5-[[(6R)-6-(2-cyclopropylethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]methyl]-7-hydroxy-1-methoxy-5-(methoxymethoxy)-6-methylhept-2-yn-4-one?
(5R,6S)-5-[[(6R)-6-(2-cyclopropylethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]methyl]-7-hydroxy-1-methoxy-5-(methoxymethoxy)-6-methylhept-2-yn-4-one has a molecular weight of 429.56 g/mol, XLogP of 2.74, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-[[(6R)-6-(2-cyclopropylethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]methyl]-7-hydroxy-1-methoxy-5-(methoxymethoxy)-6-methylhept-2-yn-4-one is sourced from PubChem (CID 131993384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).