(2R)-4-[4-[(8S,9S,10R)-6-(benzenesulfonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]but-3-yn-2-ol

C25H30N2O4S — CID 54668307

IUPAC(2R)-4-[4-[(8S,9S,10R)-6-(benzenesulfonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]but-3-yn-2-ol
SMILESC[C@@H](O)C#Cc1ccc([C@H]2[C@H]3CN(S(=O)(=O)c4ccccc4)CCCCN3[C@H]2CO)cc1
InChIInChI=1S/C25H30N2O4S/c1-19(29)9-10-20-11-13-21(14-12-20)25-23-17-26(15-5-6-16-27(23)24(25)18-28)32(30,31)22-7-3-2-4-8-22/h2-4,7-8,11-14,19,23-25,28-29H,5-6,15-18H2,1H3/t19-,23-,24+,25+/m1/s1
InChIKeyDZLKBMIKFWYXSJ-HVVFZDMJSA-N
MW454.59 g/mol
LogP2.03
Rot. Bonds4

About (2R)-4-[4-[(8S,9S,10R)-6-(benzenesulfonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]but-3-yn-2-ol

(2R)-4-[4-[(8S,9S,10R)-6-(benzenesulfonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]but-3-yn-2-ol (PubChem CID 54668307) has the molecular formula C25H30N2O4S and a molecular weight of 454.59 g/mol. Its IUPAC name is (2R)-4-[4-[(8S,9S,10R)-6-(benzenesulfonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]but-3-yn-2-ol.

Molecular Properties

Compound Name(2R)-4-[4-[(8S,9S,10R)-6-(benzenesulfonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]but-3-yn-2-ol
PubChem CID54668307
Molecular FormulaC25H30N2O4S
Molecular Weight454.59 g/mol
Exact Mass454.19
IUPAC Name(2R)-4-[4-[(8S,9S,10R)-6-(benzenesulfonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]but-3-yn-2-ol
SMILESC[C@@H](O)C#Cc1ccc([C@H]2[C@H]3CN(S(=O)(=O)c4ccccc4)CCCCN3[C@H]2CO)cc1
InChIInChI=1S/C25H30N2O4S/c1-19(29)9-10-20-11-13-21(14-12-20)25-23-17-26(15-5-6-16-27(23)24(25)18-28)32(30,31)22-7-3-2-4-8-22/h2-4,7-8,11-14,19,23-25,28-29H,5-6,15-18H2,1H3/t19-,23-,24+,25+/m1/s1
InChIKeyDZLKBMIKFWYXSJ-HVVFZDMJSA-N
XLogP2.03
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-[4-[(8R,9S,10S)-6-(benzenesulfonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]but-3-yn-2-ol
CID 54668318
(2S)-4-[4-[(8S,9R,10R)-10-(hydroxymethyl)-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]but-3-yn-2-ol
CID 54667275
(2S)-4-[4-[(8S,9S,10R)-10-(hydroxymethyl)-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]but-3-yn-2-ol
CID 54667270
[(8S,9R,10R)-6-(benzenesulfonyl)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 134828808
[(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)-6-(benzenesulfonyl)-9-[4-(2-pyridin-2-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667694
(8R,9R,10R)-9-[4-[(3R)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54666701
[(8S,9S,10S)-6-(3-methoxyphenyl)sulfonyl-9-[4-(3-methoxyprop-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54668750
(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,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
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-[(8S,9S,10R)-6-(benzenesulfonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]but-3-yn-2-ol?
The IUPAC name of (2R)-4-[4-[(8S,9S,10R)-6-(benzenesulfonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]but-3-yn-2-ol (CID 54668307) is (2R)-4-[4-[(8S,9S,10R)-6-(benzenesulfonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]but-3-yn-2-ol.
What is the SMILES notation for (2R)-4-[4-[(8S,9S,10R)-6-(benzenesulfonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]but-3-yn-2-ol?
The canonical SMILES for (2R)-4-[4-[(8S,9S,10R)-6-(benzenesulfonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]but-3-yn-2-ol is C[C@@H](O)C#Cc1ccc([C@H]2[C@H]3CN(S(=O)(=O)c4ccccc4)CCCCN3[C@H]2CO)cc1.
What is the InChIKey of (2R)-4-[4-[(8S,9S,10R)-6-(benzenesulfonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]but-3-yn-2-ol?
The InChIKey is DZLKBMIKFWYXSJ-HVVFZDMJSA-N. The full InChI is InChI=1S/C25H30N2O4S/c1-19(29)9-10-20-11-13-21(14-12-20)25-23-17-26(15-5-6-16-27(23)24(25)18-28)32(30,31)22-7-3-2-4-8-22/h2-4,7-8,11-14,19,23-25,28-29H,5-6,15-18H2,1H3/t19-,23-,24+,25+/m1/s1.
What are the key properties of (2R)-4-[4-[(8S,9S,10R)-6-(benzenesulfonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]but-3-yn-2-ol?
(2R)-4-[4-[(8S,9S,10R)-6-(benzenesulfonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]but-3-yn-2-ol has a molecular weight of 454.59 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[4-[(8S,9S,10R)-6-(benzenesulfonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]but-3-yn-2-ol is sourced from PubChem (CID 54668307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).