4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-[(2-methoxy-3-pyridinyl)methyl]-N-methylbenzamide

C27H31N3O3 — CID 123572605

IUPAC4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-[(2-methoxy-3-pyridinyl)methyl]-N-methylbenzamide
SMILESCOc1ncccc1CN(C)C(=O)c1ccc(CC2CCC(C(O)c3ccccc3)N2)cc1
InChIInChI=1S/C27H31N3O3/c1-30(18-22-9-6-16-28-26(22)33-2)27(32)21-12-10-19(11-13-21)17-23-14-15-24(29-23)25(31)20-7-4-3-5-8-20/h3-13,16,23-25,29,31H,14-15,17-18H2,1-2H3
InChIKeyMABAYKYXKHMUQW-UHFFFAOYSA-N
MW445.56 g/mol
LogP3.76
Rot. Bonds8

About 4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-[(2-methoxy-3-pyridinyl)methyl]-N-methylbenzamide

4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-[(2-methoxy-3-pyridinyl)methyl]-N-methylbenzamide (PubChem CID 123572605) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-[(2-methoxy-3-pyridinyl)methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-[(2-methoxy-3-pyridinyl)methyl]-N-methylbenzamide
PubChem CID123572605
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-[(2-methoxy-3-pyridinyl)methyl]-N-methylbenzamide
SMILESCOc1ncccc1CN(C)C(=O)c1ccc(CC2CCC(C(O)c3ccccc3)N2)cc1
InChIInChI=1S/C27H31N3O3/c1-30(18-22-9-6-16-28-26(22)33-2)27(32)21-12-10-19(11-13-21)17-23-14-15-24(29-23)25(31)20-7-4-3-5-8-20/h3-13,16,23-25,29,31H,14-15,17-18H2,1-2H3
InChIKeyMABAYKYXKHMUQW-UHFFFAOYSA-N
XLogP3.76
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-fluoro-2-pyridinyl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide
CID 50996053
4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide
CID 123824767
N-[(6-amino-2-pyridinyl)methyl]-4-[[(2S,5R)-5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide
CID 70656079
4-[[(2S,5R)-5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[(3-propyl-1H-pyrazol-5-yl)methyl]benzamide
CID 163777433
N-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide
CID 118003392
4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide
CID 137147765
[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(triazol-2-yl)piperidin-1-yl]methanone
CID 50997467
[(2R)-5-[(4-aminophenyl)methyl]pyrrolidin-2-yl]-phenylmethanol
CID 144715838
(2S)-N-[4-[[(2S)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-2-(3-methyl-1,2,4-triazol-1-yl)propanamide
CID 146321118
[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-(5-pyrazol-1-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methanone
CID 67972238
N-methyl-N-[(2-phenoxy-3-pyridinyl)methyl]pyridine-4-carboxamide
CID 53185056
4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)benzamide
CID 50995509

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-[(2-methoxy-3-pyridinyl)methyl]-N-methylbenzamide?
The IUPAC name of 4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-[(2-methoxy-3-pyridinyl)methyl]-N-methylbenzamide (CID 123572605) is 4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-[(2-methoxy-3-pyridinyl)methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-[(2-methoxy-3-pyridinyl)methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-[(2-methoxy-3-pyridinyl)methyl]-N-methylbenzamide is COc1ncccc1CN(C)C(=O)c1ccc(CC2CCC(C(O)c3ccccc3)N2)cc1.
What is the InChIKey of 4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-[(2-methoxy-3-pyridinyl)methyl]-N-methylbenzamide?
The InChIKey is MABAYKYXKHMUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-30(18-22-9-6-16-28-26(22)33-2)27(32)21-12-10-19(11-13-21)17-23-14-15-24(29-23)25(31)20-7-4-3-5-8-20/h3-13,16,23-25,29,31H,14-15,17-18H2,1-2H3.
What are the key properties of 4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-[(2-methoxy-3-pyridinyl)methyl]-N-methylbenzamide?
4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-[(2-methoxy-3-pyridinyl)methyl]-N-methylbenzamide has a molecular weight of 445.56 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-[(2-methoxy-3-pyridinyl)methyl]-N-methylbenzamide is sourced from PubChem (CID 123572605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).