methyl 4-(1,3-benzoxazol-7-yl)-2,6-dimethyl-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate

C21H21N3O3 — CID 67851073

IUPACmethyl 4-(1,3-benzoxazol-7-yl)-2,6-dimethyl-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCOC(=O)C1C(c2cccc3ncoc23)C=C(C)NC1(C)c1cccnc1
InChIInChI=1S/C21H21N3O3/c1-13-10-16(15-7-4-8-17-19(15)27-12-23-17)18(20(25)26-3)21(2,24-13)14-6-5-9-22-11-14/h4-12,16,18,24H,1-3H3
InChIKeyNSBNKLMERSVUCI-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.52
Rot. Bonds3

About methyl 4-(1,3-benzoxazol-7-yl)-2,6-dimethyl-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate

methyl 4-(1,3-benzoxazol-7-yl)-2,6-dimethyl-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 67851073) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is methyl 4-(1,3-benzoxazol-7-yl)-2,6-dimethyl-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1,3-benzoxazol-7-yl)-2,6-dimethyl-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID67851073
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Namemethyl 4-(1,3-benzoxazol-7-yl)-2,6-dimethyl-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCOC(=O)C1C(c2cccc3ncoc23)C=C(C)NC1(C)c1cccnc1
InChIInChI=1S/C21H21N3O3/c1-13-10-16(15-7-4-8-17-19(15)27-12-23-17)18(20(25)26-3)21(2,24-13)14-6-5-9-22-11-14/h4-12,16,18,24H,1-3H3
InChIKeyNSBNKLMERSVUCI-UHFFFAOYSA-N
XLogP3.52
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-(1,3-benzoxazol-7-yl)-2,6-dimethyl-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-benzoxazol-7-yl)-2,6-dimethyl-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 4-(1,3-benzoxazol-7-yl)-2,6-dimethyl-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate (CID 67851073) is methyl 4-(1,3-benzoxazol-7-yl)-2,6-dimethyl-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(1,3-benzoxazol-7-yl)-2,6-dimethyl-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 4-(1,3-benzoxazol-7-yl)-2,6-dimethyl-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate is COC(=O)C1C(c2cccc3ncoc23)C=C(C)NC1(C)c1cccnc1.
What is the InChIKey of methyl 4-(1,3-benzoxazol-7-yl)-2,6-dimethyl-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is NSBNKLMERSVUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-13-10-16(15-7-4-8-17-19(15)27-12-23-17)18(20(25)26-3)21(2,24-13)14-6-5-9-22-11-14/h4-12,16,18,24H,1-3H3.
What are the key properties of methyl 4-(1,3-benzoxazol-7-yl)-2,6-dimethyl-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate?
methyl 4-(1,3-benzoxazol-7-yl)-2,6-dimethyl-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 363.42 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-benzoxazol-7-yl)-2,6-dimethyl-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 67851073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).