[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone

C21H31N3O2 — CID 72911659

IUPAC[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
SMILESCN1CCN(C[C@@H]2CN(C(=O)C3(c4ccccc4)CC3)C[C@@H]2CO)CC1
InChIInChI=1S/C21H31N3O2/c1-22-9-11-23(12-10-22)13-17-14-24(15-18(17)16-25)20(26)21(7-8-21)19-5-3-2-4-6-19/h2-6,17-18,25H,7-16H2,1H3/t17-,18-/m1/s1
InChIKeySBHWWBADQAVPDB-QZTJIDSGSA-N
MW357.50 g/mol
LogP1.03
Rot. Bonds5

About [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone

[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone (PubChem CID 72911659) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
PubChem CID72911659
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
SMILESCN1CCN(C[C@@H]2CN(C(=O)C3(c4ccccc4)CC3)C[C@@H]2CO)CC1
InChIInChI=1S/C21H31N3O2/c1-22-9-11-23(12-10-22)13-17-14-24(15-18(17)16-25)20(26)21(7-8-21)19-5-3-2-4-6-19/h2-6,17-18,25H,7-16H2,1H3/t17-,18-/m1/s1
InChIKeySBHWWBADQAVPDB-QZTJIDSGSA-N
XLogP1.03
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 44310909
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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone?
The IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone (CID 72911659) is [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone.
What is the SMILES notation for [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone?
The canonical SMILES for [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone is CN1CCN(C[C@@H]2CN(C(=O)C3(c4ccccc4)CC3)C[C@@H]2CO)CC1.
What is the InChIKey of [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone?
The InChIKey is SBHWWBADQAVPDB-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-22-9-11-23(12-10-22)13-17-14-24(15-18(17)16-25)20(26)21(7-8-21)19-5-3-2-4-6-19/h2-6,17-18,25H,7-16H2,1H3/t17-,18-/m1/s1.
What are the key properties of [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone?
[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone has a molecular weight of 357.50 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone is sourced from PubChem (CID 72911659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).