CID 171086589

C25H38BN3O2 — CID 171086589

IUPAC—
SMILESCC.[B]N1CCN(Cc2c(CC)cc(-c3cn(C)c(=O)c(C)c3C)cc2OC)C(C)C1
InChIInChI=1S/C23H32BN3O2.C2H6/c1-7-18-10-19(20-13-25(5)23(28)17(4)16(20)3)11-22(29-6)21(18)14-26-8-9-27(24)12-15(26)2;1-2/h10-11,13,15H,7-9,12,14H2,1-6H3;1-2H3
InChIKeyVCGJJGCLQKEPEQ-UHFFFAOYSA-N
MW423.41 g/mol
LogP3.86
Rot. Bonds5

About CID 171086589

CID 171086589 (PubChem CID 171086589) has the molecular formula C25H38BN3O2 and a molecular weight of 423.41 g/mol.

Molecular Properties

Compound NameCID 171086589
PubChem CID171086589
Molecular FormulaC25H38BN3O2
Molecular Weight423.41 g/mol
Exact Mass423.31
IUPAC Name—
SMILESCC.[B]N1CCN(Cc2c(CC)cc(-c3cn(C)c(=O)c(C)c3C)cc2OC)C(C)C1
InChIInChI=1S/C23H32BN3O2.C2H6/c1-7-18-10-19(20-13-25(5)23(28)17(4)16(20)3)11-22(29-6)21(18)14-26-8-9-27(24)12-15(26)2;1-2/h10-11,13,15H,7-9,12,14H2,1-6H3;1-2H3
InChIKeyVCGJJGCLQKEPEQ-UHFFFAOYSA-N
XLogP3.86
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazine-1-carboxylate
CID 164720289
4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-dimethylpiperazin-2-one
CID 177251976
5-[4-[[4-(3-azaspiro[5.5]undecan-9-yl)piperazin-1-yl]methyl]-3,5-dimethoxyphenyl]-1,3,4-trimethylpyridin-2-one
CID 175868074
5-(4-acetyl-3,5-dimethoxyphenyl)-1,3,4-trimethylpyridin-2-one;ethane
CID 177321773
2-[5-[[(2S)-4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-2-methylpiperazin-1-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile
CID 177252038
(E)-2-[5-[[(2R,5S)-4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile
CID 177322076
7-(3,4-dimethoxyphenyl)-2-[[(2R)-2,4-dimethylpiperazin-1-yl]methyl]-5-methylfuro[3,2-c]pyridin-4-one
CID 90448596
5-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)-1,3,4-trimethylpyridin-2-one
CID 177322220
tert-butyl 5-[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazin-1-yl]sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 177252114
ethane;4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3,5-dimethoxyphenyl]-2-methylisoquinolin-1-one
CID 145148191
5-[4-[[(4S)-4-[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-3,5-dimethoxyphenyl]-1,3,4-trimethylpyridin-2-one
CID 167379612
(E)-2-[3-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-3-(1,3-thiazol-2-yl)prop-2-enenitrile
CID 170620525

Frequently Asked Questions

What is the IUPAC name of CID 171086589?
The IUPAC name of CID 171086589 (CID 171086589) is not available.
What is the SMILES notation for CID 171086589?
The canonical SMILES for CID 171086589 is CC.[B]N1CCN(Cc2c(CC)cc(-c3cn(C)c(=O)c(C)c3C)cc2OC)C(C)C1.
What is the InChIKey of CID 171086589?
The InChIKey is VCGJJGCLQKEPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32BN3O2.C2H6/c1-7-18-10-19(20-13-25(5)23(28)17(4)16(20)3)11-22(29-6)21(18)14-26-8-9-27(24)12-15(26)2;1-2/h10-11,13,15H,7-9,12,14H2,1-6H3;1-2H3.
What are the key properties of CID 171086589?
CID 171086589 has a molecular weight of 423.41 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171086589 is sourced from PubChem (CID 171086589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).