(5R)-5-[2-[5-[(E)-N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

C30H29N9O5 — CID 58041834

IUPAC(5R)-5-[2-[5-[(E)-N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1cc(/C(=N\O)N2CCN(c3cnccn3)CC2)cnc1C#C[C@]1(CN2Cc3ccc(C)cc3C2=O)NC(=O)NC1=O
InChIInChI=1S/C30H29N9O5/c1-19-3-4-20-17-39(27(40)22(20)13-19)18-30(28(41)34-29(42)35-30)6-5-23-24(44-2)14-21(15-33-23)26(36-43)38-11-9-37(10-12-38)25-16-31-7-8-32-25/h3-4,7-8,13-16,43H,9-12,17-18H2,1-2H3,(H2,34,35,41,42)/b36-26+/t30-/m1/s1
InChIKeyGHZNMZGSZXQVJV-VYLMHZBVSA-N
MW595.62 g/mol
LogP0.73
Rot. Bonds5

About (5R)-5-[2-[5-[(E)-N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

(5R)-5-[2-[5-[(E)-N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 58041834) has the molecular formula C30H29N9O5 and a molecular weight of 595.62 g/mol. Its IUPAC name is (5R)-5-[2-[5-[(E)-N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[2-[5-[(E)-N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
PubChem CID58041834
Molecular FormulaC30H29N9O5
Molecular Weight595.62 g/mol
Exact Mass595.23
IUPAC Name(5R)-5-[2-[5-[(E)-N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1cc(/C(=N\O)N2CCN(c3cnccn3)CC2)cnc1C#C[C@]1(CN2Cc3ccc(C)cc3C2=O)NC(=O)NC1=O
InChIInChI=1S/C30H29N9O5/c1-19-3-4-20-17-39(27(40)22(20)13-19)18-30(28(41)34-29(42)35-30)6-5-23-24(44-2)14-21(15-33-23)26(36-43)38-11-9-37(10-12-38)25-16-31-7-8-32-25/h3-4,7-8,13-16,43H,9-12,17-18H2,1-2H3,(H2,34,35,41,42)/b36-26+/t30-/m1/s1
InChIKeyGHZNMZGSZXQVJV-VYLMHZBVSA-N
XLogP0.73
TPSA165.48 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.62
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (5R)-5-[2-[5-[(E)-N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-[5-[(E)-N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[2-[5-[(E)-N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 58041834) is (5R)-5-[2-[5-[(E)-N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[2-[5-[(E)-N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[2-[5-[(E)-N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is COc1cc(/C(=N\O)N2CCN(c3cnccn3)CC2)cnc1C#C[C@]1(CN2Cc3ccc(C)cc3C2=O)NC(=O)NC1=O.
What is the InChIKey of (5R)-5-[2-[5-[(E)-N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is GHZNMZGSZXQVJV-VYLMHZBVSA-N. The full InChI is InChI=1S/C30H29N9O5/c1-19-3-4-20-17-39(27(40)22(20)13-19)18-30(28(41)34-29(42)35-30)6-5-23-24(44-2)14-21(15-33-23)26(36-43)38-11-9-37(10-12-38)25-16-31-7-8-32-25/h3-4,7-8,13-16,43H,9-12,17-18H2,1-2H3,(H2,34,35,41,42)/b36-26+/t30-/m1/s1.
What are the key properties of (5R)-5-[2-[5-[(E)-N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
(5R)-5-[2-[5-[(E)-N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 595.62 g/mol, XLogP of 0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-[5-[(E)-N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 58041834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).