3-cyclopropyl-3-[2-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]methoxy]-4-pyridinyl]propanoic acid

C23H29N3O4 — CID 146316732

IUPAC3-cyclopropyl-3-[2-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]methoxy]-4-pyridinyl]propanoic acid
SMILESCOc1ccnc(C2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)n1
InChIInChI=1S/C23H29N3O4/c1-29-20-9-11-25-23(26-20)17-4-2-15(3-5-17)14-30-21-12-18(8-10-24-21)19(13-22(27)28)16-6-7-16/h8-12,15-17,19H,2-7,13-14H2,1H3,(H,27,28)
InChIKeyVNSHTGZEQZXNCZ-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.20
Rot. Bonds9

About 3-cyclopropyl-3-[2-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]methoxy]-4-pyridinyl]propanoic acid

3-cyclopropyl-3-[2-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]methoxy]-4-pyridinyl]propanoic acid (PubChem CID 146316732) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 3-cyclopropyl-3-[2-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]methoxy]-4-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[2-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]methoxy]-4-pyridinyl]propanoic acid
PubChem CID146316732
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name3-cyclopropyl-3-[2-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]methoxy]-4-pyridinyl]propanoic acid
SMILESCOc1ccnc(C2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)n1
InChIInChI=1S/C23H29N3O4/c1-29-20-9-11-25-23(26-20)17-4-2-15(3-5-17)14-30-21-12-18(8-10-24-21)19(13-22(27)28)16-6-7-16/h8-12,15-17,19H,2-7,13-14H2,1H3,(H,27,28)
InChIKeyVNSHTGZEQZXNCZ-UHFFFAOYSA-N
XLogP4.20
TPSA94.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-cyclopropyl-3-[2-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]methoxy]-4-pyridinyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[2-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]methoxy]-4-pyridinyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[2-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]methoxy]-4-pyridinyl]propanoic acid (CID 146316732) is 3-cyclopropyl-3-[2-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]methoxy]-4-pyridinyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[2-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]methoxy]-4-pyridinyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[2-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]methoxy]-4-pyridinyl]propanoic acid is COc1ccnc(C2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)n1.
What is the InChIKey of 3-cyclopropyl-3-[2-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]methoxy]-4-pyridinyl]propanoic acid?
The InChIKey is VNSHTGZEQZXNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-29-20-9-11-25-23(26-20)17-4-2-15(3-5-17)14-30-21-12-18(8-10-24-21)19(13-22(27)28)16-6-7-16/h8-12,15-17,19H,2-7,13-14H2,1H3,(H,27,28).
What are the key properties of 3-cyclopropyl-3-[2-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]methoxy]-4-pyridinyl]propanoic acid?
3-cyclopropyl-3-[2-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]methoxy]-4-pyridinyl]propanoic acid has a molecular weight of 411.50 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[2-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]methoxy]-4-pyridinyl]propanoic acid is sourced from PubChem (CID 146316732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).