(2,4-dimethoxyphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C19H28N2O4 — CID 70787969

IUPAC(2,4-dimethoxyphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2C[C@@H](CN3CCCC3)[C@@H](CO)C2)c(OC)c1
InChIInChI=1S/C19H28N2O4/c1-24-16-5-6-17(18(9-16)25-2)19(23)21-11-14(15(12-21)13-22)10-20-7-3-4-8-20/h5-6,9,14-15,22H,3-4,7-8,10-13H2,1-2H3/t14-,15-/m1/s1
InChIKeySRAAJEHLGMNHKQ-HUUCEWRRSA-N
MW348.44 g/mol
LogP1.48
Rot. Bonds6

About (2,4-dimethoxyphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

(2,4-dimethoxyphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 70787969) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is (2,4-dimethoxyphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethoxyphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID70787969
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name(2,4-dimethoxyphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2C[C@@H](CN3CCCC3)[C@@H](CO)C2)c(OC)c1
InChIInChI=1S/C19H28N2O4/c1-24-16-5-6-17(18(9-16)25-2)19(23)21-11-14(15(12-21)13-22)10-20-7-3-4-8-20/h5-6,9,14-15,22H,3-4,7-8,10-13H2,1-2H3/t14-,15-/m1/s1
InChIKeySRAAJEHLGMNHKQ-HUUCEWRRSA-N
XLogP1.48
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-(3-methoxy-2-methylphenyl)methanone
CID 70705185
(2,6-difluoro-4-methoxyphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70768951
(2,4-dimethoxyphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43403188
[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 70736275
(2,4-dimethoxyphenyl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 789243
(4-chloropiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone
CID 55183156
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 114960668
[3-(aminomethyl)pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 62063554
[4-(difluoromethoxy)phenyl]-[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 133116414
(4-bromopiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone
CID 80661673
cyclohexyl-[4-(2,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110807026
[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 70765948

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethoxyphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2,4-dimethoxyphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 70787969) is (2,4-dimethoxyphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,4-dimethoxyphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2,4-dimethoxyphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is COc1ccc(C(=O)N2C[C@@H](CN3CCCC3)[C@@H](CO)C2)c(OC)c1.
What is the InChIKey of (2,4-dimethoxyphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is SRAAJEHLGMNHKQ-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-24-16-5-6-17(18(9-16)25-2)19(23)21-11-14(15(12-21)13-22)10-20-7-3-4-8-20/h5-6,9,14-15,22H,3-4,7-8,10-13H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of (2,4-dimethoxyphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
(2,4-dimethoxyphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 348.44 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethoxyphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 70787969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).