(5S)-5-[6-[(E)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]furo[3,2-b]pyridin-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

C27H29N7O6 — CID 58053433

IUPAC(5S)-5-[6-[(E)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]furo[3,2-b]pyridin-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCCN1CCN(/C(=N/O)c2cnc3cc([C@]4(CN5Cc6ccc(OC)cc6C5=O)NC(=O)NC4=O)oc3c2)CC1
InChIInChI=1S/C27H29N7O6/c1-3-32-6-8-33(9-7-32)23(31-38)17-10-21-20(28-13-17)12-22(40-21)27(25(36)29-26(37)30-27)15-34-14-16-4-5-18(39-2)11-19(16)24(34)35/h4-5,10-13,38H,3,6-9,14-15H2,1-2H3,(H2,29,30,36,37)/b31-23+/t27-/m0/s1
InChIKeySYQGEMOHOIVENC-CWBAGSBASA-N
MW547.57 g/mol
LogP1.30
Rot. Bonds6

About (5S)-5-[6-[(E)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]furo[3,2-b]pyridin-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

(5S)-5-[6-[(E)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]furo[3,2-b]pyridin-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 58053433) has the molecular formula C27H29N7O6 and a molecular weight of 547.57 g/mol. Its IUPAC name is (5S)-5-[6-[(E)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]furo[3,2-b]pyridin-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[6-[(E)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]furo[3,2-b]pyridin-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
PubChem CID58053433
Molecular FormulaC27H29N7O6
Molecular Weight547.57 g/mol
Exact Mass547.22
IUPAC Name(5S)-5-[6-[(E)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]furo[3,2-b]pyridin-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCCN1CCN(/C(=N/O)c2cnc3cc([C@]4(CN5Cc6ccc(OC)cc6C5=O)NC(=O)NC4=O)oc3c2)CC1
InChIInChI=1S/C27H29N7O6/c1-3-32-6-8-33(9-7-32)23(31-38)17-10-21-20(28-13-17)12-22(40-21)27(25(36)29-26(37)30-27)15-34-14-16-4-5-18(39-2)11-19(16)24(34)35/h4-5,10-13,38H,3,6-9,14-15H2,1-2H3,(H2,29,30,36,37)/b31-23+/t27-/m0/s1
InChIKeySYQGEMOHOIVENC-CWBAGSBASA-N
XLogP1.30
TPSA152.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.57
LogP ≤ 51.30
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 (5S)-5-[6-[(E)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]furo[3,2-b]pyridin-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[6-[(E)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]furo[3,2-b]pyridin-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 58053433) is (5S)-5-[6-[(E)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]furo[3,2-b]pyridin-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[6-[(E)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]furo[3,2-b]pyridin-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[6-[(E)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]furo[3,2-b]pyridin-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is CCN1CCN(/C(=N/O)c2cnc3cc([C@]4(CN5Cc6ccc(OC)cc6C5=O)NC(=O)NC4=O)oc3c2)CC1.
What is the InChIKey of (5S)-5-[6-[(E)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]furo[3,2-b]pyridin-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is SYQGEMOHOIVENC-CWBAGSBASA-N. The full InChI is InChI=1S/C27H29N7O6/c1-3-32-6-8-33(9-7-32)23(31-38)17-10-21-20(28-13-17)12-22(40-21)27(25(36)29-26(37)30-27)15-34-14-16-4-5-18(39-2)11-19(16)24(34)35/h4-5,10-13,38H,3,6-9,14-15H2,1-2H3,(H2,29,30,36,37)/b31-23+/t27-/m0/s1.
What are the key properties of (5S)-5-[6-[(E)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]furo[3,2-b]pyridin-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
(5S)-5-[6-[(E)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]furo[3,2-b]pyridin-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 547.57 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[6-[(E)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]furo[3,2-b]pyridin-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 58053433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).