(3-chloro-1,2-dihydropyridin-2-yl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]methanone

C26H29ClN2O3 — CID 166683182

IUPAC(3-chloro-1,2-dihydropyridin-2-yl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]methanone
SMILESCC(C)c1ccccc1Oc1ccc(C2CCN(C(=O)C3NC=CC=C3Cl)C2)c(CO)c1
InChIInChI=1S/C26H29ClN2O3/c1-17(2)21-6-3-4-8-24(21)32-20-9-10-22(19(14-20)16-30)18-11-13-29(15-18)26(31)25-23(27)7-5-12-28-25/h3-10,12,14,17-18,25,28,30H,11,13,15-16H2,1-2H3
InChIKeyNPUVDJUSYWVJIP-UHFFFAOYSA-N
MW452.98 g/mol
LogP5.02
Rot. Bonds6

About (3-chloro-1,2-dihydropyridin-2-yl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]methanone

(3-chloro-1,2-dihydropyridin-2-yl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]methanone (PubChem CID 166683182) has the molecular formula C26H29ClN2O3 and a molecular weight of 452.98 g/mol. Its IUPAC name is (3-chloro-1,2-dihydropyridin-2-yl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-1,2-dihydropyridin-2-yl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]methanone
PubChem CID166683182
Molecular FormulaC26H29ClN2O3
Molecular Weight452.98 g/mol
Exact Mass452.19
IUPAC Name(3-chloro-1,2-dihydropyridin-2-yl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]methanone
SMILESCC(C)c1ccccc1Oc1ccc(C2CCN(C(=O)C3NC=CC=C3Cl)C2)c(CO)c1
InChIInChI=1S/C26H29ClN2O3/c1-17(2)21-6-3-4-8-24(21)32-20-9-10-22(19(14-20)16-30)18-11-13-29(15-18)26(31)25-23(27)7-5-12-28-25/h3-10,12,14,17-18,25,28,30H,11,13,15-16H2,1-2H3
InChIKeyNPUVDJUSYWVJIP-UHFFFAOYSA-N
XLogP5.02
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.98
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-1,2-dihydropyridin-2-yl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (3-chloro-1,2-dihydropyridin-2-yl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]methanone (CID 166683182) is (3-chloro-1,2-dihydropyridin-2-yl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-1,2-dihydropyridin-2-yl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-chloro-1,2-dihydropyridin-2-yl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]methanone is CC(C)c1ccccc1Oc1ccc(C2CCN(C(=O)C3NC=CC=C3Cl)C2)c(CO)c1.
What is the InChIKey of (3-chloro-1,2-dihydropyridin-2-yl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]methanone?
The InChIKey is NPUVDJUSYWVJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O3/c1-17(2)21-6-3-4-8-24(21)32-20-9-10-22(19(14-20)16-30)18-11-13-29(15-18)26(31)25-23(27)7-5-12-28-25/h3-10,12,14,17-18,25,28,30H,11,13,15-16H2,1-2H3.
What are the key properties of (3-chloro-1,2-dihydropyridin-2-yl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]methanone?
(3-chloro-1,2-dihydropyridin-2-yl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]methanone has a molecular weight of 452.98 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-1,2-dihydropyridin-2-yl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 166683182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).