1-[(3R)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one

C21H33N3O2 — CID 98806996

IUPAC1-[(3R)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one
SMILESCN1CCCN(CCC(=O)N2CC[C@@H](Cc3cccc(CO)c3)C2)CC1
InChIInChI=1S/C21H33N3O2/c1-22-8-3-9-23(13-12-22)10-7-21(26)24-11-6-19(16-24)14-18-4-2-5-20(15-18)17-25/h2,4-5,15,19,25H,3,6-14,16-17H2,1H3/t19-/m0/s1
InChIKeyJZSTUZJPYDJSGR-IBGZPJMESA-N
MW359.51 g/mol
LogP1.60
Rot. Bonds6

About 1-[(3R)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one

1-[(3R)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one (PubChem CID 98806996) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is 1-[(3R)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one
PubChem CID98806996
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name1-[(3R)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one
SMILESCN1CCCN(CCC(=O)N2CC[C@@H](Cc3cccc(CO)c3)C2)CC1
InChIInChI=1S/C21H33N3O2/c1-22-8-3-9-23(13-12-22)10-7-21(26)24-11-6-19(16-24)14-18-4-2-5-20(15-18)17-25/h2,4-5,15,19,25H,3,6-14,16-17H2,1H3/t19-/m0/s1
InChIKeyJZSTUZJPYDJSGR-IBGZPJMESA-N
XLogP1.60
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclopropyl-1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one
CID 72847288
2-[cyclopentyl(methyl)amino]-1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 72923466
3-(1,3-dihydroisoindol-2-yl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one
CID 70717709
1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 72852178
2-(cyclopropylmethylsulfanyl)-1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 72867420
2-(benzotriazol-2-yl)-1-[(3R)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 97208320
1-[(3R)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone
CID 97130234
[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-(2-pyrrolidin-1-ylphenyl)methanone
CID 72901658
[(3R)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-(2-pyrrolidin-1-ylphenyl)methanone
CID 97201397
3-[(1-butanoylpyrrolidin-3-yl)methyl]benzoic acid
CID 56904595
1-[3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-2-piperidin-1-ylethanone
CID 166623031
3-[[(3S)-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95729628

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of 1-[(3R)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one (CID 98806996) is 1-[(3R)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for 1-[(3R)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for 1-[(3R)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one is CN1CCCN(CCC(=O)N2CC[C@@H](Cc3cccc(CO)c3)C2)CC1.
What is the InChIKey of 1-[(3R)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one?
The InChIKey is JZSTUZJPYDJSGR-IBGZPJMESA-N. The full InChI is InChI=1S/C21H33N3O2/c1-22-8-3-9-23(13-12-22)10-7-21(26)24-11-6-19(16-24)14-18-4-2-5-20(15-18)17-25/h2,4-5,15,19,25H,3,6-14,16-17H2,1H3/t19-/m0/s1.
What are the key properties of 1-[(3R)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one?
1-[(3R)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one has a molecular weight of 359.51 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 98806996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).