[(8S,9R,10S)-6-(cyclopropylmethyl)-9-[4-(3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

C24H34N2O — CID 54669125

IUPAC[(8S,9R,10S)-6-(cyclopropylmethyl)-9-[4-(3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCC(C)C#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(CC4CC4)C[C@H]23)cc1
InChIInChI=1S/C24H34N2O/c1-18(2)5-6-19-9-11-21(12-10-19)24-22-16-25(15-20-7-8-20)13-3-4-14-26(22)23(24)17-27/h9-12,18,20,22-24,27H,3-4,7-8,13-17H2,1-2H3/t22-,23-,24-/m1/s1
InChIKeyDIZBDIPONFSNKR-WXFUMESZSA-N
MW366.55 g/mol
LogP3.33
Rot. Bonds4

About [(8S,9R,10S)-6-(cyclopropylmethyl)-9-[4-(3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

[(8S,9R,10S)-6-(cyclopropylmethyl)-9-[4-(3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 54669125) has the molecular formula C24H34N2O and a molecular weight of 366.55 g/mol. Its IUPAC name is [(8S,9R,10S)-6-(cyclopropylmethyl)-9-[4-(3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(8S,9R,10S)-6-(cyclopropylmethyl)-9-[4-(3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID54669125
Molecular FormulaC24H34N2O
Molecular Weight366.55 g/mol
Exact Mass366.27
IUPAC Name[(8S,9R,10S)-6-(cyclopropylmethyl)-9-[4-(3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCC(C)C#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(CC4CC4)C[C@H]23)cc1
InChIInChI=1S/C24H34N2O/c1-18(2)5-6-19-9-11-21(12-10-19)24-22-16-25(15-20-7-8-20)13-3-4-14-26(22)23(24)17-27/h9-12,18,20,22-24,27H,3-4,7-8,13-17H2,1-2H3/t22-,23-,24-/m1/s1
InChIKeyDIZBDIPONFSNKR-WXFUMESZSA-N
XLogP3.33
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-[4-[(8R,9S,10R)-6-(cyclopropylmethyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]but-3-yn-2-ol
CID 54666731
(2S)-4-[4-[(8S,9R,10S)-6-(cyclopropylmethyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]but-3-yn-2-ol
CID 54666723
[(8S,9S,10S)-6-(cyclopropylmethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669292
[(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
(4-fluorophenyl)-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54666881
[(8R,9R,10S)-6-(cyclopropylmethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666740
(8R,9S,10R)-9-[4-[(3R)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54669072
(8S,9R,10S)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54669071
[(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-(3-methoxyphenyl)sulfonyl-9-[4-(3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669178
[(8R,9S,10R)-9-[4-(2-cyclopropylethynyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669412
[(8S,9S,10R)-9-[4-(2-cyclopropylethynyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669419

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S)-6-(cyclopropylmethyl)-9-[4-(3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(8S,9R,10S)-6-(cyclopropylmethyl)-9-[4-(3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 54669125) is [(8S,9R,10S)-6-(cyclopropylmethyl)-9-[4-(3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.
What is the SMILES notation for [(8S,9R,10S)-6-(cyclopropylmethyl)-9-[4-(3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(8S,9R,10S)-6-(cyclopropylmethyl)-9-[4-(3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is CC(C)C#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(CC4CC4)C[C@H]23)cc1.
What is the InChIKey of [(8S,9R,10S)-6-(cyclopropylmethyl)-9-[4-(3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is DIZBDIPONFSNKR-WXFUMESZSA-N. The full InChI is InChI=1S/C24H34N2O/c1-18(2)5-6-19-9-11-21(12-10-19)24-22-16-25(15-20-7-8-20)13-3-4-14-26(22)23(24)17-27/h9-12,18,20,22-24,27H,3-4,7-8,13-17H2,1-2H3/t22-,23-,24-/m1/s1.
What are the key properties of [(8S,9R,10S)-6-(cyclopropylmethyl)-9-[4-(3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(8S,9R,10S)-6-(cyclopropylmethyl)-9-[4-(3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 366.55 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10S)-6-(cyclopropylmethyl)-9-[4-(3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 54669125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).