[(8S,9S,10S)-9-[4-(3-methoxyphenyl)phenyl]-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

C27H32N4O2 — CID 54667793

IUPAC[(8S,9S,10S)-9-[4-(3-methoxyphenyl)phenyl]-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCOc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(Cc5cncnc5)C[C@H]34)cc2)c1
InChIInChI=1S/C27H32N4O2/c1-33-24-6-4-5-23(13-24)21-7-9-22(10-8-21)27-25-17-30(16-20-14-28-19-29-15-20)11-2-3-12-31(25)26(27)18-32/h4-10,13-15,19,25-27,32H,2-3,11-12,16-18H2,1H3/t25-,26-,27+/m1/s1
InChIKeyNFGCDKGNBZIXOR-PFBJBMPXSA-N
MW444.58 g/mol
LogP3.58
Rot. Bonds6

About [(8S,9S,10S)-9-[4-(3-methoxyphenyl)phenyl]-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

[(8S,9S,10S)-9-[4-(3-methoxyphenyl)phenyl]-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 54667793) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is [(8S,9S,10S)-9-[4-(3-methoxyphenyl)phenyl]-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(8S,9S,10S)-9-[4-(3-methoxyphenyl)phenyl]-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID54667793
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name[(8S,9S,10S)-9-[4-(3-methoxyphenyl)phenyl]-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCOc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(Cc5cncnc5)C[C@H]34)cc2)c1
InChIInChI=1S/C27H32N4O2/c1-33-24-6-4-5-23(13-24)21-7-9-22(10-8-21)27-25-17-30(16-20-14-28-19-29-15-20)11-2-3-12-31(25)26(27)18-32/h4-10,13-15,19,25-27,32H,2-3,11-12,16-18H2,1H3/t25-,26-,27+/m1/s1
InChIKeyNFGCDKGNBZIXOR-PFBJBMPXSA-N
XLogP3.58
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(8R,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667948
[(8S,9R,10R)-9-[4-(4-methylphenyl)phenyl]-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 134828811
[(8S,9R,10S)-9-[4-(3-methylphenyl)phenyl]-6-(pyridin-3-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54668757
[(8S,9R,10R)-6-[(3-methoxyphenyl)methyl]-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667657
[(8R,9R,10R)-9-[4-(4-fluorophenyl)phenyl]-6-(pyridin-3-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667733
1-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(3-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-4-ylethanone
CID 54668934
[(8R,9S,10R)-9-[4-(2-methoxyphenyl)phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666835
[(8R,9S,10S)-6-(cyclopropylmethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667346
[(8S,9R,10S)-9-[4-(cyclopenten-1-yl)phenyl]-6-(pyridin-3-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667877
[(8S,9S,10R)-6-(3-methoxyphenyl)sulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667124
[(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
[(8R,9R,10R)-9-[4-(4-fluorophenyl)phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667369

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10S)-9-[4-(3-methoxyphenyl)phenyl]-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(8S,9S,10S)-9-[4-(3-methoxyphenyl)phenyl]-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 54667793) is [(8S,9S,10S)-9-[4-(3-methoxyphenyl)phenyl]-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.
What is the SMILES notation for [(8S,9S,10S)-9-[4-(3-methoxyphenyl)phenyl]-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(8S,9S,10S)-9-[4-(3-methoxyphenyl)phenyl]-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is COc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(Cc5cncnc5)C[C@H]34)cc2)c1.
What is the InChIKey of [(8S,9S,10S)-9-[4-(3-methoxyphenyl)phenyl]-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is NFGCDKGNBZIXOR-PFBJBMPXSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-33-24-6-4-5-23(13-24)21-7-9-22(10-8-21)27-25-17-30(16-20-14-28-19-29-15-20)11-2-3-12-31(25)26(27)18-32/h4-10,13-15,19,25-27,32H,2-3,11-12,16-18H2,1H3/t25-,26-,27+/m1/s1.
What are the key properties of [(8S,9S,10S)-9-[4-(3-methoxyphenyl)phenyl]-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(8S,9S,10S)-9-[4-(3-methoxyphenyl)phenyl]-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 444.58 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10S)-9-[4-(3-methoxyphenyl)phenyl]-6-(pyrimidin-5-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 54667793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).