N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide

C22H25N5O5 — CID 41106579

IUPACN-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide
SMILESCOc1cccc(N2C[C@H](NC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CC2=O)c1
InChIInChI=1S/C22H25N5O5/c1-32-20-4-2-3-19(14-20)26-15-16(13-21(26)28)23-22(29)25-11-9-24(10-12-25)17-5-7-18(8-6-17)27(30)31/h2-8,14,16H,9-13,15H2,1H3,(H,23,29)/t16-/m1/s1
InChIKeyPPYWYRLLVOXVPY-MRXNPFEDSA-N
MW439.47 g/mol
LogP2.24
Rot. Bonds5

About N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide

N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide (PubChem CID 41106579) has the molecular formula C22H25N5O5 and a molecular weight of 439.47 g/mol. Its IUPAC name is N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide
PubChem CID41106579
Molecular FormulaC22H25N5O5
Molecular Weight439.47 g/mol
Exact Mass439.19
IUPAC NameN-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide
SMILESCOc1cccc(N2C[C@H](NC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CC2=O)c1
InChIInChI=1S/C22H25N5O5/c1-32-20-4-2-3-19(14-20)26-15-16(13-21(26)28)23-22(29)25-11-9-24(10-12-25)17-5-7-18(8-6-17)27(30)31/h2-8,14,16H,9-13,15H2,1H3,(H,23,29)/t16-/m1/s1
InChIKeyPPYWYRLLVOXVPY-MRXNPFEDSA-N
XLogP2.24
TPSA108.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 41106608
4-(4-acetylphenyl)-N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 41106577
4-acetyl-N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 7215239
N-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4-methylpiperazine-1-carboxamide
CID 7215126
4-(4-methoxyphenyl)-N-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]piperazine-1-carboxamide
CID 7490013
4-hydroxy-N-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]piperidine-1-carboxamide
CID 18564205
4-(4-methoxyphenyl)-N-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 7163162
4-(2-fluorophenyl)-N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 7162495
(Z)-N-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 16822197
(Z)-N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 7255208
ethyl 4-[[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperazine-1-carboxylate
CID 7544005
ethyl 4-[[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperazine-1-carboxylate
CID 7544007

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide?
The IUPAC name of N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide (CID 41106579) is N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide?
The canonical SMILES for N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide is COc1cccc(N2C[C@H](NC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CC2=O)c1.
What is the InChIKey of N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide?
The InChIKey is PPYWYRLLVOXVPY-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25N5O5/c1-32-20-4-2-3-19(14-20)26-15-16(13-21(26)28)23-22(29)25-11-9-24(10-12-25)17-5-7-18(8-6-17)27(30)31/h2-8,14,16H,9-13,15H2,1H3,(H,23,29)/t16-/m1/s1.
What are the key properties of N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide?
N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide has a molecular weight of 439.47 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 41106579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).