1-(1-cyanocyclopropyl)-6-(2,2-dimethyloxan-4-yl)indolizine-2-carboxylic acid

C20H22N2O3 — CID 167350443

IUPAC1-(1-cyanocyclopropyl)-6-(2,2-dimethyloxan-4-yl)indolizine-2-carboxylic acid
SMILESCC1(C)CC(c2ccc3c(C4(C#N)CC4)c(C(=O)O)cn3c2)CCO1
InChIInChI=1S/C20H22N2O3/c1-19(2)9-13(5-8-25-19)14-3-4-16-17(20(12-21)6-7-20)15(18(23)24)11-22(16)10-14/h3-4,10-11,13H,5-9H2,1-2H3,(H,23,24)
InChIKeyNMUWCRPNBABHTP-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.87
Rot. Bonds3

About 1-(1-cyanocyclopropyl)-6-(2,2-dimethyloxan-4-yl)indolizine-2-carboxylic acid

1-(1-cyanocyclopropyl)-6-(2,2-dimethyloxan-4-yl)indolizine-2-carboxylic acid (PubChem CID 167350443) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 1-(1-cyanocyclopropyl)-6-(2,2-dimethyloxan-4-yl)indolizine-2-carboxylic acid.

Molecular Properties

Compound Name1-(1-cyanocyclopropyl)-6-(2,2-dimethyloxan-4-yl)indolizine-2-carboxylic acid
PubChem CID167350443
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name1-(1-cyanocyclopropyl)-6-(2,2-dimethyloxan-4-yl)indolizine-2-carboxylic acid
SMILESCC1(C)CC(c2ccc3c(C4(C#N)CC4)c(C(=O)O)cn3c2)CCO1
InChIInChI=1S/C20H22N2O3/c1-19(2)9-13(5-8-25-19)14-3-4-16-17(20(12-21)6-7-20)15(18(23)24)11-22(16)10-14/h3-4,10-11,13H,5-9H2,1-2H3,(H,23,24)
InChIKeyNMUWCRPNBABHTP-UHFFFAOYSA-N
XLogP3.87
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-cyanocyclopropyl)-6-(2,2-dimethyloxan-4-yl)pyrazolo[1,5-a]pyridine-2-carboxylic acid
CID 167350221
methyl 5-(1-cyanocyclopropyl)-2-(2,2-dimethyloxan-4-yl)pyrrolo[1,2-b]pyridazine-6-carboxylate
CID 167350114
6-(2,2-dimethyloxan-4-yl)quinoline-4-carboxylic acid
CID 175960459
ethyl 3-(1-cyanocyclopropyl)-7-[(4S)-2,2-dimethyloxan-4-yl]-1H-indole-2-carboxylate
CID 177195710
3-[1-[6-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-3-[2-(oxomethylidene)-1H-imidazol-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]indolizin-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one
CID 176539247
3-(2,2-dimethyloxan-4-yl)phenol
CID 155395042
5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]benzimidazole-2-carboxylic acid
CID 176542045
5-[(4S)-2,2-dimethyloxan-4-yl]-3-methoxy-1-[(1S,2S)-2-methyl-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]indole-2-carboxylic acid
CID 176891632
ethyl 1-(1-carbamoylcyclopropyl)-5-(2,2-dimethyloxan-4-yl)indole-2-carboxylate
CID 167358634
1-[(1S,2R)-2-cyclopropyl-1-[5-(oxomethylidene)-2H-1,2,4-oxadiazol-3-yl]cyclopropyl]-5-[(4S)-2,2-dimethyloxan-4-yl]indole-2-carboxylic acid
CID 176542046
1-(2,2-dimethyloxan-4-yl)benzotriazole-4-carboxylic acid
CID 83028566
3-(2,2-dimethyloxan-4-yl)benzotriazole-4-carboxylic acid
CID 115932069

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyanocyclopropyl)-6-(2,2-dimethyloxan-4-yl)indolizine-2-carboxylic acid?
The IUPAC name of 1-(1-cyanocyclopropyl)-6-(2,2-dimethyloxan-4-yl)indolizine-2-carboxylic acid (CID 167350443) is 1-(1-cyanocyclopropyl)-6-(2,2-dimethyloxan-4-yl)indolizine-2-carboxylic acid.
What is the SMILES notation for 1-(1-cyanocyclopropyl)-6-(2,2-dimethyloxan-4-yl)indolizine-2-carboxylic acid?
The canonical SMILES for 1-(1-cyanocyclopropyl)-6-(2,2-dimethyloxan-4-yl)indolizine-2-carboxylic acid is CC1(C)CC(c2ccc3c(C4(C#N)CC4)c(C(=O)O)cn3c2)CCO1.
What is the InChIKey of 1-(1-cyanocyclopropyl)-6-(2,2-dimethyloxan-4-yl)indolizine-2-carboxylic acid?
The InChIKey is NMUWCRPNBABHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-19(2)9-13(5-8-25-19)14-3-4-16-17(20(12-21)6-7-20)15(18(23)24)11-22(16)10-14/h3-4,10-11,13H,5-9H2,1-2H3,(H,23,24).
What are the key properties of 1-(1-cyanocyclopropyl)-6-(2,2-dimethyloxan-4-yl)indolizine-2-carboxylic acid?
1-(1-cyanocyclopropyl)-6-(2,2-dimethyloxan-4-yl)indolizine-2-carboxylic acid has a molecular weight of 338.41 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyanocyclopropyl)-6-(2,2-dimethyloxan-4-yl)indolizine-2-carboxylic acid is sourced from PubChem (CID 167350443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).