3-(4-methoxy-3-phenylmethoxyphenyl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]propanamide

C26H29N3O3 — CID 99875612

IUPAC3-(4-methoxy-3-phenylmethoxyphenyl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]propanamide
SMILESCOc1ccc(CCC(=O)N[C@H]2CCN(c3ccccn3)C2)cc1OCc1ccccc1
InChIInChI=1S/C26H29N3O3/c1-31-23-12-10-20(17-24(23)32-19-21-7-3-2-4-8-21)11-13-26(30)28-22-14-16-29(18-22)25-9-5-6-15-27-25/h2-10,12,15,17,22H,11,13-14,16,18-19H2,1H3,(H,28,30)/t22-/m0/s1
InChIKeySCQMDAQISDIGRY-QFIPXVFZSA-N
MW431.54 g/mol
LogP4.00
Rot. Bonds9

About 3-(4-methoxy-3-phenylmethoxyphenyl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]propanamide

3-(4-methoxy-3-phenylmethoxyphenyl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]propanamide (PubChem CID 99875612) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 3-(4-methoxy-3-phenylmethoxyphenyl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]propanamide.

Molecular Properties

Compound Name3-(4-methoxy-3-phenylmethoxyphenyl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]propanamide
PubChem CID99875612
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name3-(4-methoxy-3-phenylmethoxyphenyl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]propanamide
SMILESCOc1ccc(CCC(=O)N[C@H]2CCN(c3ccccn3)C2)cc1OCc1ccccc1
InChIInChI=1S/C26H29N3O3/c1-31-23-12-10-20(17-24(23)32-19-21-7-3-2-4-8-21)11-13-26(30)28-22-14-16-29(18-22)25-9-5-6-15-27-25/h2-10,12,15,17,22H,11,13-14,16,18-19H2,1H3,(H,28,30)/t22-/m0/s1
InChIKeySCQMDAQISDIGRY-QFIPXVFZSA-N
XLogP4.00
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-3-phenylmethoxyphenyl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]propanamide?
The IUPAC name of 3-(4-methoxy-3-phenylmethoxyphenyl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]propanamide (CID 99875612) is 3-(4-methoxy-3-phenylmethoxyphenyl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]propanamide.
What is the SMILES notation for 3-(4-methoxy-3-phenylmethoxyphenyl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]propanamide?
The canonical SMILES for 3-(4-methoxy-3-phenylmethoxyphenyl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]propanamide is COc1ccc(CCC(=O)N[C@H]2CCN(c3ccccn3)C2)cc1OCc1ccccc1.
What is the InChIKey of 3-(4-methoxy-3-phenylmethoxyphenyl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]propanamide?
The InChIKey is SCQMDAQISDIGRY-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-31-23-12-10-20(17-24(23)32-19-21-7-3-2-4-8-21)11-13-26(30)28-22-14-16-29(18-22)25-9-5-6-15-27-25/h2-10,12,15,17,22H,11,13-14,16,18-19H2,1H3,(H,28,30)/t22-/m0/s1.
What are the key properties of 3-(4-methoxy-3-phenylmethoxyphenyl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]propanamide?
3-(4-methoxy-3-phenylmethoxyphenyl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]propanamide has a molecular weight of 431.54 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-3-phenylmethoxyphenyl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]propanamide is sourced from PubChem (CID 99875612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).