[(8R,9S,10R)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

C30H33N3O2 — CID 54667724

IUPAC[(8R,9S,10R)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCOc1ccc(C#Cc2ccc([C@@H]3[C@H](CO)N4CCCCN(Cc5ccncc5)C[C@@H]34)cc2)cc1
InChIInChI=1S/C30H33N3O2/c1-35-27-12-8-24(9-13-27)5-4-23-6-10-26(11-7-23)30-28-21-32(20-25-14-16-31-17-15-25)18-2-3-19-33(28)29(30)22-34/h6-17,28-30,34H,2-3,18-22H2,1H3/t28-,29-,30-/m0/s1
InChIKeyVBMZWQOEGAYYCD-DTXPUJKBSA-N
MW467.61 g/mol
LogP3.91
Rot. Bonds5

About [(8R,9S,10R)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

[(8R,9S,10R)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 54667724) has the molecular formula C30H33N3O2 and a molecular weight of 467.61 g/mol. Its IUPAC name is [(8R,9S,10R)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(8R,9S,10R)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID54667724
Molecular FormulaC30H33N3O2
Molecular Weight467.61 g/mol
Exact Mass467.26
IUPAC Name[(8R,9S,10R)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCOc1ccc(C#Cc2ccc([C@@H]3[C@H](CO)N4CCCCN(Cc5ccncc5)C[C@@H]34)cc2)cc1
InChIInChI=1S/C30H33N3O2/c1-35-27-12-8-24(9-13-27)5-4-23-6-10-26(11-7-23)30-28-21-32(20-25-14-16-31-17-15-25)18-2-3-19-33(28)29(30)22-34/h6-17,28-30,34H,2-3,18-22H2,1H3/t28-,29-,30-/m0/s1
InChIKeyVBMZWQOEGAYYCD-DTXPUJKBSA-N
XLogP3.91
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(8R,9S,10R)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 54667724) is [(8R,9S,10R)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.
What is the SMILES notation for [(8R,9S,10R)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(8R,9S,10R)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is COc1ccc(C#Cc2ccc([C@@H]3[C@H](CO)N4CCCCN(Cc5ccncc5)C[C@@H]34)cc2)cc1.
What is the InChIKey of [(8R,9S,10R)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is VBMZWQOEGAYYCD-DTXPUJKBSA-N. The full InChI is InChI=1S/C30H33N3O2/c1-35-27-12-8-24(9-13-27)5-4-23-6-10-26(11-7-23)30-28-21-32(20-25-14-16-31-17-15-25)18-2-3-19-33(28)29(30)22-34/h6-17,28-30,34H,2-3,18-22H2,1H3/t28-,29-,30-/m0/s1.
What are the key properties of [(8R,9S,10R)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(8R,9S,10R)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 467.61 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 54667724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).