(3R)-N-(3,4-dihydroxyphenyl)-1-[2-[4-[4-(furan-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide

C27H30N4O5 — CID 70216240

IUPAC(3R)-N-(3,4-dihydroxyphenyl)-1-[2-[4-[4-(furan-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(O)c(O)c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ccoc4)cc3)CC2)C1
InChIInChI=1S/C27H30N4O5/c32-24-6-3-22(15-25(24)33)28-27(35)20-7-9-29(16-20)17-26(34)31-12-10-30(11-13-31)23-4-1-19(2-5-23)21-8-14-36-18-21/h1-6,8,14-15,18,20,32-33H,7,9-13,16-17H2,(H,28,35)/t20-/m1/s1
InChIKeyBVWWADIXPRPNLP-HXUWFJFHSA-N
MW490.56 g/mol
LogP2.97
Rot. Bonds6

About (3R)-N-(3,4-dihydroxyphenyl)-1-[2-[4-[4-(furan-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide

(3R)-N-(3,4-dihydroxyphenyl)-1-[2-[4-[4-(furan-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide (PubChem CID 70216240) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is (3R)-N-(3,4-dihydroxyphenyl)-1-[2-[4-[4-(furan-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(3,4-dihydroxyphenyl)-1-[2-[4-[4-(furan-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
PubChem CID70216240
Molecular FormulaC27H30N4O5
Molecular Weight490.56 g/mol
Exact Mass490.22
IUPAC Name(3R)-N-(3,4-dihydroxyphenyl)-1-[2-[4-[4-(furan-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(O)c(O)c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ccoc4)cc3)CC2)C1
InChIInChI=1S/C27H30N4O5/c32-24-6-3-22(15-25(24)33)28-27(35)20-7-9-29(16-20)17-26(34)31-12-10-30(11-13-31)23-4-1-19(2-5-23)21-8-14-36-18-21/h1-6,8,14-15,18,20,32-33H,7,9-13,16-17H2,(H,28,35)/t20-/m1/s1
InChIKeyBVWWADIXPRPNLP-HXUWFJFHSA-N
XLogP2.97
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-(4-hydroxy-3-methylphenyl)-1-[2-oxo-2-[4-(4-phenylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 159500587
(3R)-1-[2-[4-(4-bromophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide
CID 118721299
(3R)-1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide
CID 58985201
(3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-[4-(5-cyclopropylpyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
CID 24996695
(3S)-N-(4-hydroxyphenyl)-1-[2-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
CID 58985307
(3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
CID 58985189
N-(4-hydroxyphenyl)-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide
CID 58985273
(3R)-1-[2-[4-[3-(1-benzofuran-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide
CID 58985161
(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide
CID 24866313
(3R)-N-(4-hydroxyphenyl)-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-3-carboxamide
CID 58985278
N-(4-hydroxyphenyl)-1-[2-[4-(3-hydroxyphenyl)piperidin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
CID 91563948
1-[2-[4-[4-(3-methyl-4H-azepin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide
CID 90761814

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3,4-dihydroxyphenyl)-1-[2-[4-[4-(furan-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-(3,4-dihydroxyphenyl)-1-[2-[4-[4-(furan-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide (CID 70216240) is (3R)-N-(3,4-dihydroxyphenyl)-1-[2-[4-[4-(furan-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(3,4-dihydroxyphenyl)-1-[2-[4-[4-(furan-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-(3,4-dihydroxyphenyl)-1-[2-[4-[4-(furan-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide is O=C(Nc1ccc(O)c(O)c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ccoc4)cc3)CC2)C1.
What is the InChIKey of (3R)-N-(3,4-dihydroxyphenyl)-1-[2-[4-[4-(furan-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?
The InChIKey is BVWWADIXPRPNLP-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H30N4O5/c32-24-6-3-22(15-25(24)33)28-27(35)20-7-9-29(16-20)17-26(34)31-12-10-30(11-13-31)23-4-1-19(2-5-23)21-8-14-36-18-21/h1-6,8,14-15,18,20,32-33H,7,9-13,16-17H2,(H,28,35)/t20-/m1/s1.
What are the key properties of (3R)-N-(3,4-dihydroxyphenyl)-1-[2-[4-[4-(furan-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?
(3R)-N-(3,4-dihydroxyphenyl)-1-[2-[4-[4-(furan-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide has a molecular weight of 490.56 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(3,4-dihydroxyphenyl)-1-[2-[4-[4-(furan-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 70216240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).