[(8S,9S,10S)-6-(oxan-4-ylmethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

C26H35N3O2 — CID 54669314

IUPAC[(8S,9S,10S)-6-(oxan-4-ylmethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESOC[C@@H]1[C@@H](c2ccc(-c3cccnc3)cc2)[C@H]2CN(CC3CCOCC3)CCCCN12
InChIInChI=1S/C26H35N3O2/c30-19-25-26(22-7-5-21(6-8-22)23-4-3-11-27-16-23)24-18-28(12-1-2-13-29(24)25)17-20-9-14-31-15-10-20/h3-8,11,16,20,24-26,30H,1-2,9-10,12-15,17-19H2/t24-,25-,26+/m1/s1
InChIKeyRJZMBPWJQGQEHM-CYXNTTPDSA-N
MW421.59 g/mol
LogP3.40
Rot. Bonds5

About [(8S,9S,10S)-6-(oxan-4-ylmethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

[(8S,9S,10S)-6-(oxan-4-ylmethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 54669314) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is [(8S,9S,10S)-6-(oxan-4-ylmethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(8S,9S,10S)-6-(oxan-4-ylmethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID54669314
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC Name[(8S,9S,10S)-6-(oxan-4-ylmethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESOC[C@@H]1[C@@H](c2ccc(-c3cccnc3)cc2)[C@H]2CN(CC3CCOCC3)CCCCN12
InChIInChI=1S/C26H35N3O2/c30-19-25-26(22-7-5-21(6-8-22)23-4-3-11-27-16-23)24-18-28(12-1-2-13-29(24)25)17-20-9-14-31-15-10-20/h3-8,11,16,20,24-26,30H,1-2,9-10,12-15,17-19H2/t24-,25-,26+/m1/s1
InChIKeyRJZMBPWJQGQEHM-CYXNTTPDSA-N
XLogP3.40
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(8R,9S,10S)-6-(cyclopropylmethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667346
[(8S,9R,10R)-6-methyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667066
[(8S,9R,10S)-9-[4-(3-methylphenyl)phenyl]-6-(pyridin-3-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54668757
[(8R,9R,10R)-9-[4-(4-fluorophenyl)phenyl]-6-(pyridin-3-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667733
[(8R,9R,10S)-6-(cyclopropylmethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666740
[(8R,9S,10S)-6-benzylsulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667166
2-(dimethylamino)-1-[(8S,9S,10R)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone
CID 54668585
[(8R,9S,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-(oxan-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667073
[(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,9R,10R)-6-(2-methylphenyl)sulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666823
[(8S,9R,10S)-6-(3-methylphenyl)sulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54668894
(3-fluorophenyl)-[(8R,9S,10R)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54668908

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10S)-6-(oxan-4-ylmethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(8S,9S,10S)-6-(oxan-4-ylmethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 54669314) is [(8S,9S,10S)-6-(oxan-4-ylmethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.
What is the SMILES notation for [(8S,9S,10S)-6-(oxan-4-ylmethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(8S,9S,10S)-6-(oxan-4-ylmethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is OC[C@@H]1[C@@H](c2ccc(-c3cccnc3)cc2)[C@H]2CN(CC3CCOCC3)CCCCN12.
What is the InChIKey of [(8S,9S,10S)-6-(oxan-4-ylmethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is RJZMBPWJQGQEHM-CYXNTTPDSA-N. The full InChI is InChI=1S/C26H35N3O2/c30-19-25-26(22-7-5-21(6-8-22)23-4-3-11-27-16-23)24-18-28(12-1-2-13-29(24)25)17-20-9-14-31-15-10-20/h3-8,11,16,20,24-26,30H,1-2,9-10,12-15,17-19H2/t24-,25-,26+/m1/s1.
What are the key properties of [(8S,9S,10S)-6-(oxan-4-ylmethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(8S,9S,10S)-6-(oxan-4-ylmethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 421.59 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10S)-6-(oxan-4-ylmethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 54669314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).