1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one

C19H29N3O3 — CID 167983390

IUPAC1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one
SMILESCO[C@H]1C[C@@H](CO)N(C(=O)CCN2CCN(c3ccccc3)CC2)C1
InChIInChI=1S/C19H29N3O3/c1-25-18-13-17(15-23)22(14-18)19(24)7-8-20-9-11-21(12-10-20)16-5-3-2-4-6-16/h2-6,17-18,23H,7-15H2,1H3/t17-,18-/m0/s1
InChIKeyMLTVWWPJWZOXCR-ROUUACIJSA-N
MW347.46 g/mol
LogP0.81
Rot. Bonds6

About 1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one

1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one (PubChem CID 167983390) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one
PubChem CID167983390
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one
SMILESCO[C@H]1C[C@@H](CO)N(C(=O)CCN2CCN(c3ccccc3)CC2)C1
InChIInChI=1S/C19H29N3O3/c1-25-18-13-17(15-23)22(14-18)19(24)7-8-20-9-11-21(12-10-20)16-5-3-2-4-6-16/h2-6,17-18,23H,7-15H2,1H3/t17-,18-/m0/s1
InChIKeyMLTVWWPJWZOXCR-ROUUACIJSA-N
XLogP0.81
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-benzylpiperazin-1-yl)-1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone
CID 128985159
1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-phenylmethoxypropan-1-one
CID 128984916
(2S)-1-[3-(4-phenylpiperazin-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119366167
1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 128984922
3-[3-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 128984837
3-(4-methylpiperazin-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 110853147
1-(4-methylpiperazin-1-yl)-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 109017216
(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carboxamide
CID 127011619
3-(furan-3-yl)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]propan-1-one
CID 128984820
1-[2-(3-methoxypiperidin-1-yl)ethyl]-4-phenylpiperazine
CID 91835394
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 119437210
1-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-4-(4-phenylpiperazin-1-yl)butan-1-one
CID 124881894

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one?
The IUPAC name of 1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one (CID 167983390) is 1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one is CO[C@H]1C[C@@H](CO)N(C(=O)CCN2CCN(c3ccccc3)CC2)C1.
What is the InChIKey of 1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one?
The InChIKey is MLTVWWPJWZOXCR-ROUUACIJSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-25-18-13-17(15-23)22(14-18)19(24)7-8-20-9-11-21(12-10-20)16-5-3-2-4-6-16/h2-6,17-18,23H,7-15H2,1H3/t17-,18-/m0/s1.
What are the key properties of 1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one?
1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one has a molecular weight of 347.46 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 167983390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).