[4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone

C28H37N7O5 — CID 23765257

IUPAC[4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
SMILESO=C(C1CC(N(CCN2CCOCC2)Cc2ccc([N+](=O)[O-])cc2)CN1C(=O)c1cccnc1)N1CCNCC1
InChIInChI=1S/C28H37N7O5/c36-27(23-2-1-7-30-19-23)34-21-25(18-26(34)28(37)32-10-8-29-9-11-32)33(13-12-31-14-16-40-17-15-31)20-22-3-5-24(6-4-22)35(38)39/h1-7,19,25-26,29H,8-18,20-21H2
InChIKeyFXBJKYDSXOMING-UHFFFAOYSA-N
MW551.65 g/mol
LogP0.84
Rot. Bonds9

About [4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone

[4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone (PubChem CID 23765257) has the molecular formula C28H37N7O5 and a molecular weight of 551.65 g/mol. Its IUPAC name is [4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
PubChem CID23765257
Molecular FormulaC28H37N7O5
Molecular Weight551.65 g/mol
Exact Mass551.29
IUPAC Name[4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
SMILESO=C(C1CC(N(CCN2CCOCC2)Cc2ccc([N+](=O)[O-])cc2)CN1C(=O)c1cccnc1)N1CCNCC1
InChIInChI=1S/C28H37N7O5/c36-27(23-2-1-7-30-19-23)34-21-25(18-26(34)28(37)32-10-8-29-9-11-32)33(13-12-31-14-16-40-17-15-31)20-22-3-5-24(6-4-22)35(38)39/h1-7,19,25-26,29H,8-18,20-21H2
InChIKeyFXBJKYDSXOMING-UHFFFAOYSA-N
XLogP0.84
TPSA124.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.65
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone?
The IUPAC name of [4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone (CID 23765257) is [4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone is O=C(C1CC(N(CCN2CCOCC2)Cc2ccc([N+](=O)[O-])cc2)CN1C(=O)c1cccnc1)N1CCNCC1.
What is the InChIKey of [4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone?
The InChIKey is FXBJKYDSXOMING-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O5/c36-27(23-2-1-7-30-19-23)34-21-25(18-26(34)28(37)32-10-8-29-9-11-32)33(13-12-31-14-16-40-17-15-31)20-22-3-5-24(6-4-22)35(38)39/h1-7,19,25-26,29H,8-18,20-21H2.
What are the key properties of [4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone?
[4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone has a molecular weight of 551.65 g/mol, XLogP of 0.84, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 23765257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).