(3R)-3-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)-N-methoxy-N-methyl-3-naphthalen-2-ylpropanamide

C25H24BN3O2 — CID 122228649

IUPAC(3R)-3-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)-N-methoxy-N-methyl-3-naphthalen-2-ylpropanamide
SMILESCON(C)C(=O)C[C@@H](B1Nc2cccc3cccc(c23)N1)c1ccc2ccccc2c1
InChIInChI=1S/C25H24BN3O2/c1-29(31-2)24(30)16-21(20-14-13-17-7-3-4-8-19(17)15-20)26-27-22-11-5-9-18-10-6-12-23(28-26)25(18)22/h3-15,21,27-28H,16H2,1-2H3/t21-/m1/s1
InChIKeyZRZHQFBCJOWVBG-OAQYLSRUSA-N
MW409.30 g/mol
LogP5.05
Rot. Bonds5

About (3R)-3-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)-N-methoxy-N-methyl-3-naphthalen-2-ylpropanamide

(3R)-3-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)-N-methoxy-N-methyl-3-naphthalen-2-ylpropanamide (PubChem CID 122228649) has the molecular formula C25H24BN3O2 and a molecular weight of 409.30 g/mol. Its IUPAC name is (3R)-3-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)-N-methoxy-N-methyl-3-naphthalen-2-ylpropanamide.

Molecular Properties

Compound Name(3R)-3-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)-N-methoxy-N-methyl-3-naphthalen-2-ylpropanamide
PubChem CID122228649
Molecular FormulaC25H24BN3O2
Molecular Weight409.30 g/mol
Exact Mass409.20
IUPAC Name(3R)-3-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)-N-methoxy-N-methyl-3-naphthalen-2-ylpropanamide
SMILESCON(C)C(=O)C[C@@H](B1Nc2cccc3cccc(c23)N1)c1ccc2ccccc2c1
InChIInChI=1S/C25H24BN3O2/c1-29(31-2)24(30)16-21(20-14-13-17-7-3-4-8-19(17)15-20)26-27-22-11-5-9-18-10-6-12-23(28-26)25(18)22/h3-15,21,27-28H,16H2,1-2H3/t21-/m1/s1
InChIKeyZRZHQFBCJOWVBG-OAQYLSRUSA-N
XLogP5.05
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.30
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-3-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)-N-methoxy-N-methyl-3-naphthalen-2-ylpropanamide with MolForge

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Launch Full Analysis

Related Compounds

4-hydroxy-N-methoxy-N-methyl-4-naphthalen-2-ylbutanamide
CID 135059721
N-methoxy-N-methyl-3-phenylbutanamide
CID 22612044
methyl (3R)-3-amino-3-naphthalen-2-ylpropanoate
CID 29059560
diethyl 2,3-dinaphthalen-2-ylbutanedioate
CID 611707
methyl 3-hydroxy-3-naphthalen-2-ylpropanoate
CID 14361476
methyl 2-(dimethylamino)-2-naphthalen-2-ylacetate
CID 116857164
methyl (3R)-3-hydroxy-3-naphthalen-2-ylpropanoate
CID 14361475
(3R)-4-(4-methoxyphenyl)-N,N-dimethyl-3-naphthalen-2-yl-4-oxobutanamide
CID 101399644
tert-butyl N-[(2S,3S)-3-[2-[methoxy(methyl)amino]-2-oxoethoxy]-2-naphthalen-2-yl-3-phenylpropyl]-N-methylcarbamate
CID 140861319
ethyl (3S)-3-hydroxy-3-naphthalen-2-ylpropanoate
CID 13023961
1-methoxy-1-[(1R)-1-naphthalen-2-ylethoxy]butan-2-one
CID 101017960
(3S)-3-naphthalen-2-ylbutanoic acid
CID 11350489

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)-N-methoxy-N-methyl-3-naphthalen-2-ylpropanamide?
The IUPAC name of (3R)-3-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)-N-methoxy-N-methyl-3-naphthalen-2-ylpropanamide (CID 122228649) is (3R)-3-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)-N-methoxy-N-methyl-3-naphthalen-2-ylpropanamide.
What is the SMILES notation for (3R)-3-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)-N-methoxy-N-methyl-3-naphthalen-2-ylpropanamide?
The canonical SMILES for (3R)-3-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)-N-methoxy-N-methyl-3-naphthalen-2-ylpropanamide is CON(C)C(=O)C[C@@H](B1Nc2cccc3cccc(c23)N1)c1ccc2ccccc2c1.
What is the InChIKey of (3R)-3-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)-N-methoxy-N-methyl-3-naphthalen-2-ylpropanamide?
The InChIKey is ZRZHQFBCJOWVBG-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H24BN3O2/c1-29(31-2)24(30)16-21(20-14-13-17-7-3-4-8-19(17)15-20)26-27-22-11-5-9-18-10-6-12-23(28-26)25(18)22/h3-15,21,27-28H,16H2,1-2H3/t21-/m1/s1.
What are the key properties of (3R)-3-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)-N-methoxy-N-methyl-3-naphthalen-2-ylpropanamide?
(3R)-3-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)-N-methoxy-N-methyl-3-naphthalen-2-ylpropanamide has a molecular weight of 409.30 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)-N-methoxy-N-methyl-3-naphthalen-2-ylpropanamide is sourced from PubChem (CID 122228649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).