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

C28H31N7O6 — CID 58041798

IUPAC(5R)-5-[2-[5-[(E)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCCN1CCN(/C(=N/O)c2cnc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)c(OC)c2)CC1
InChIInChI=1S/C28H31N7O6/c1-4-33-9-11-34(12-10-33)24(32-39)19-13-23(41-3)22(29-15-19)7-8-28(26(37)30-27(38)31-28)17-35-16-18-5-6-20(40-2)14-21(18)25(35)36/h5-6,13-15,39H,4,9-12,16-17H2,1-3H3,(H2,30,31,37,38)/b32-24+/t28-/m1/s1
InChIKeyXWBPFOWMRFEXOS-BQUQIILOSA-N
MW561.60 g/mol
LogP0.46
Rot. Bonds6

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

(5R)-5-[2-[5-[(E)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 58041798) has the molecular formula C28H31N7O6 and a molecular weight of 561.60 g/mol. Its IUPAC name is (5R)-5-[2-[5-[(E)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[2-[5-[(E)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
PubChem CID58041798
Molecular FormulaC28H31N7O6
Molecular Weight561.60 g/mol
Exact Mass561.23
IUPAC Name(5R)-5-[2-[5-[(E)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCCN1CCN(/C(=N/O)c2cnc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)c(OC)c2)CC1
InChIInChI=1S/C28H31N7O6/c1-4-33-9-11-34(12-10-33)24(32-39)19-13-23(41-3)22(29-15-19)7-8-28(26(37)30-27(38)31-28)17-35-16-18-5-6-20(40-2)14-21(18)25(35)36/h5-6,13-15,39H,4,9-12,16-17H2,1-3H3,(H2,30,31,37,38)/b32-24+/t28-/m1/s1
InChIKeyXWBPFOWMRFEXOS-BQUQIILOSA-N
XLogP0.46
TPSA148.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.60
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-[5-[(E)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[2-[5-[(E)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 58041798) is (5R)-5-[2-[5-[(E)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[2-[5-[(E)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[2-[5-[(E)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is CCN1CCN(/C(=N/O)c2cnc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)c(OC)c2)CC1.
What is the InChIKey of (5R)-5-[2-[5-[(E)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is XWBPFOWMRFEXOS-BQUQIILOSA-N. The full InChI is InChI=1S/C28H31N7O6/c1-4-33-9-11-34(12-10-33)24(32-39)19-13-23(41-3)22(29-15-19)7-8-28(26(37)30-27(38)31-28)17-35-16-18-5-6-20(40-2)14-21(18)25(35)36/h5-6,13-15,39H,4,9-12,16-17H2,1-3H3,(H2,30,31,37,38)/b32-24+/t28-/m1/s1.
What are the key properties of (5R)-5-[2-[5-[(E)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
(5R)-5-[2-[5-[(E)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 561.60 g/mol, XLogP of 0.46, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-[5-[(E)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 58041798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).