5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine-7-carbonitrile

C23H32BN3O3 — CID 142300791

IUPAC5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine-7-carbonitrile
SMILESCCN(c1c(C)c(C#N)cc2cc(B3OC(C)(C)C(C)(C)O3)cn12)C1CCOCC1
InChIInChI=1S/C23H32BN3O3/c1-7-26(19-8-10-28-11-9-19)21-16(2)17(14-25)12-20-13-18(15-27(20)21)24-29-22(3,4)23(5,6)30-24/h12-13,15,19H,7-11H2,1-6H3
InChIKeyGSUOMUCEOSFWBX-UHFFFAOYSA-N
MW409.34 g/mol
LogP3.42
Rot. Bonds4

About 5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine-7-carbonitrile

5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine-7-carbonitrile (PubChem CID 142300791) has the molecular formula C23H32BN3O3 and a molecular weight of 409.34 g/mol. Its IUPAC name is 5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine-7-carbonitrile.

Molecular Properties

Compound Name5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine-7-carbonitrile
PubChem CID142300791
Molecular FormulaC23H32BN3O3
Molecular Weight409.34 g/mol
Exact Mass409.25
IUPAC Name5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine-7-carbonitrile
SMILESCCN(c1c(C)c(C#N)cc2cc(B3OC(C)(C)C(C)(C)O3)cn12)C1CCOCC1
InChIInChI=1S/C23H32BN3O3/c1-7-26(19-8-10-28-11-9-19)21-16(2)17(14-25)12-20-13-18(15-27(20)21)24-29-22(3,4)23(5,6)30-24/h12-13,15,19H,7-11H2,1-6H3
InChIKeyGSUOMUCEOSFWBX-UHFFFAOYSA-N
XLogP3.42
TPSA59.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine
CID 140744470
2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarbonitrile
CID 56973168
sodium;4-bromo-1-methylimidazole;chloro-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]azanide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(1-methylimidazol-4-yl)indolizine-7-carboxamide;N-ethyl-7-isocyano-6-methyl-2-(1-methylimidazol-4-yl)-N-(oxan-4-yl)indolizin-5-amine;N-ethyl-7-isocyano-6-methyl-N-(oxan-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizin-5-amine;5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(1-methylimidazol-4-yl)indolizine-7-carboxylic acid;methane;hydroxide
CID 158661647
5-cyano-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoic acid
CID 156784024
3-cyano-7-[ethyl(oxan-4-yl)amino]-6-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 164523081
5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(1,3-thiazol-2-yl)indolizine-7-carboxylic acid
CID 134340437
CID 144610773
CID 144610773
2-[(3R)-oxolan-3-yl]oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 131747042
N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine
CID 71113317
N-cyclohexyl-N-ethyl-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 140744594
2-(oxolan-3-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
CID 76847586
N-methyl-N-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 71113316

Frequently Asked Questions

What is the IUPAC name of 5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine-7-carbonitrile?
The IUPAC name of 5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine-7-carbonitrile (CID 142300791) is 5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine-7-carbonitrile.
What is the SMILES notation for 5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine-7-carbonitrile?
The canonical SMILES for 5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine-7-carbonitrile is CCN(c1c(C)c(C#N)cc2cc(B3OC(C)(C)C(C)(C)O3)cn12)C1CCOCC1.
What is the InChIKey of 5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine-7-carbonitrile?
The InChIKey is GSUOMUCEOSFWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32BN3O3/c1-7-26(19-8-10-28-11-9-19)21-16(2)17(14-25)12-20-13-18(15-27(20)21)24-29-22(3,4)23(5,6)30-24/h12-13,15,19H,7-11H2,1-6H3.
What are the key properties of 5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine-7-carbonitrile?
5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine-7-carbonitrile has a molecular weight of 409.34 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethyl(oxan-4-yl)amino]-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine-7-carbonitrile is sourced from PubChem (CID 142300791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).