[(8S,9S,10S)-6-(cyclopropylmethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

C24H34N2O — CID 54669292

IUPAC[(8S,9S,10S)-6-(cyclopropylmethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCCCC#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(CC4CC4)C[C@H]23)cc1
InChIInChI=1S/C24H34N2O/c1-2-3-4-7-19-10-12-21(13-11-19)24-22-17-25(16-20-8-9-20)14-5-6-15-26(22)23(24)18-27/h10-13,20,22-24,27H,2-3,5-6,8-9,14-18H2,1H3/t22-,23-,24+/m1/s1
InChIKeyRIISOTGEFCRHCA-SMIHKQSGSA-N
MW366.55 g/mol
LogP3.47
Rot. Bonds5

About [(8S,9S,10S)-6-(cyclopropylmethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

[(8S,9S,10S)-6-(cyclopropylmethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 54669292) has the molecular formula C24H34N2O and a molecular weight of 366.55 g/mol. Its IUPAC name is [(8S,9S,10S)-6-(cyclopropylmethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(8S,9S,10S)-6-(cyclopropylmethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID54669292
Molecular FormulaC24H34N2O
Molecular Weight366.55 g/mol
Exact Mass366.27
IUPAC Name[(8S,9S,10S)-6-(cyclopropylmethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCCCC#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(CC4CC4)C[C@H]23)cc1
InChIInChI=1S/C24H34N2O/c1-2-3-4-7-19-10-12-21(13-11-19)24-22-17-25(16-20-8-9-20)14-5-6-15-26(22)23(24)18-27/h10-13,20,22-24,27H,2-3,5-6,8-9,14-18H2,1H3/t22-,23-,24+/m1/s1
InChIKeyRIISOTGEFCRHCA-SMIHKQSGSA-N
XLogP3.47
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 53.47
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

[(8S,9R,10S)-6-(cyclopropylmethyl)-9-[4-(3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669125
(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
[(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)-6-methylsulfonyl-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667515
[(8R,9R,10S)-6-ethylsulfonyl-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54668737
(8R,9S,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667796
[(8R,9R,10S)-6-(cyclopropylmethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666740
[(8R,9R,10R)-6-benzylsulfonyl-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666877
[(8R,9S,10S)-6-(cyclopropylmethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667346
1,3-benzodioxol-5-yl-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54668398
[(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

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10S)-6-(cyclopropylmethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(8S,9S,10S)-6-(cyclopropylmethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 54669292) is [(8S,9S,10S)-6-(cyclopropylmethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.
What is the SMILES notation for [(8S,9S,10S)-6-(cyclopropylmethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(8S,9S,10S)-6-(cyclopropylmethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is CCCC#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(CC4CC4)C[C@H]23)cc1.
What is the InChIKey of [(8S,9S,10S)-6-(cyclopropylmethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is RIISOTGEFCRHCA-SMIHKQSGSA-N. The full InChI is InChI=1S/C24H34N2O/c1-2-3-4-7-19-10-12-21(13-11-19)24-22-17-25(16-20-8-9-20)14-5-6-15-26(22)23(24)18-27/h10-13,20,22-24,27H,2-3,5-6,8-9,14-18H2,1H3/t22-,23-,24+/m1/s1.
What are the key properties of [(8S,9S,10S)-6-(cyclopropylmethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(8S,9S,10S)-6-(cyclopropylmethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 366.55 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10S)-6-(cyclopropylmethyl)-9-(4-pent-1-ynylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 54669292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).