(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

C23H32N2O2 — CID 54666731

IUPAC(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
SMILESC[C@H](O)C#Cc1ccc([C@@H]2[C@H](CO)N3CCCCN(CC4CC4)C[C@@H]23)cc1
InChIInChI=1S/C23H32N2O2/c1-17(27)4-5-18-8-10-20(11-9-18)23-21-15-24(14-19-6-7-19)12-2-3-13-25(21)22(23)16-26/h8-11,17,19,21-23,26-27H,2-3,6-7,12-16H2,1H3/t17-,21-,22-,23-/m0/s1
InChIKeyQJZIHDAGXDAYFK-ZMVGRULKSA-N
MW368.52 g/mol
LogP2.05
Rot. Bonds4

About (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

(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 (PubChem CID 54666731) has the molecular formula C23H32N2O2 and a molecular weight of 368.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54666731
Molecular FormulaC23H32N2O2
Molecular Weight368.52 g/mol
Exact Mass368.25
IUPAC Name(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
SMILESC[C@H](O)C#Cc1ccc([C@@H]2[C@H](CO)N3CCCCN(CC4CC4)C[C@@H]23)cc1
InChIInChI=1S/C23H32N2O2/c1-17(27)4-5-18-8-10-20(11-9-18)23-21-15-24(14-19-6-7-19)12-2-3-13-25(21)22(23)16-26/h8-11,17,19,21-23,26-27H,2-3,6-7,12-16H2,1H3/t17-,21-,22-,23-/m0/s1
InChIKeyQJZIHDAGXDAYFK-ZMVGRULKSA-N
XLogP2.05
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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,9R,10S)-6-(cyclopropylmethyl)-9-[4-(3-methylbut-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669125
[(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-[(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,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
(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
(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
[(8S,9S,10R)-9-[4-[(3R)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-4-ylmethanone
CID 54667601
(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
[(8R,9R,10S)-6-(cyclopropylmethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666740
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](O)C#Cc1ccc([C@@H]2[C@H](CO)N3CCCCN(CC4CC4)C[C@@H]23)cc1.
What is the InChIKey of (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?
The InChIKey is QJZIHDAGXDAYFK-ZMVGRULKSA-N. The full InChI is InChI=1S/C23H32N2O2/c1-17(27)4-5-18-8-10-20(11-9-18)23-21-15-24(14-19-6-7-19)12-2-3-13-25(21)22(23)16-26/h8-11,17,19,21-23,26-27H,2-3,6-7,12-16H2,1H3/t17-,21-,22-,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 368.52 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54666731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).