[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methanone

C18H29N3O3 — CID 72901420

IUPAC[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methanone
SMILESCN1CCN(Cc2ccc(C(=O)N3CC(C)(C)[C@@](C)(O)C3)o2)CC1
InChIInChI=1S/C18H29N3O3/c1-17(2)12-21(13-18(17,3)23)16(22)15-6-5-14(24-15)11-20-9-7-19(4)8-10-20/h5-6,23H,7-13H2,1-4H3/t18-/m0/s1
InChIKeyXVNAYOVMBWMNIJ-SFHVURJKSA-N
MW335.45 g/mol
LogP1.26
Rot. Bonds3

About [(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methanone

[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methanone (PubChem CID 72901420) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is [(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methanone
PubChem CID72901420
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methanone
SMILESCN1CCN(Cc2ccc(C(=O)N3CC(C)(C)[C@@](C)(O)C3)o2)CC1
InChIInChI=1S/C18H29N3O3/c1-17(2)12-21(13-18(17,3)23)16(22)15-6-5-14(24-15)11-20-9-7-19(4)8-10-20/h5-6,23H,7-13H2,1-4H3/t18-/m0/s1
InChIKeyXVNAYOVMBWMNIJ-SFHVURJKSA-N
XLogP1.26
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 72922431
[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
CID 72850046
5-[2-(4-methylpiperazin-1-yl)ethyl]furan-2-carboxylic acid
CID 139348467
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
CID 131918948
5-[(4-ethylpiperazin-1-yl)methyl]furan-2-carboxylic acid
CID 20992392
methyl 5-[[4-[(5-methoxycarbonylfuran-2-yl)methyl]piperazin-1-yl]methyl]furan-2-carboxylate
CID 652979
1-[(5-bromofuran-2-yl)methyl]-4-methylpiperazine
CID 2838208
[5-[(4-hydroxypiperidin-1-yl)methyl]furan-2-yl]-piperidin-1-ylmethanone
CID 15675405
2-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]chromen-4-one
CID 97122988
[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
CID 72859934
N-[3-(4-hydroxyphenyl)propyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide
CID 74230046
(5-ethylfuran-2-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43427788

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methanone?
The IUPAC name of [(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methanone (CID 72901420) is [(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methanone.
What is the SMILES notation for [(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methanone?
The canonical SMILES for [(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methanone is CN1CCN(Cc2ccc(C(=O)N3CC(C)(C)[C@@](C)(O)C3)o2)CC1.
What is the InChIKey of [(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methanone?
The InChIKey is XVNAYOVMBWMNIJ-SFHVURJKSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-17(2)12-21(13-18(17,3)23)16(22)15-6-5-14(24-15)11-20-9-7-19(4)8-10-20/h5-6,23H,7-13H2,1-4H3/t18-/m0/s1.
What are the key properties of [(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methanone?
[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methanone has a molecular weight of 335.45 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methanone is sourced from PubChem (CID 72901420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).