(5R)-5-[2-[6-[(4-ethylpiperazin-1-yl)-nitrosomethyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

C27H29N7O5 — CID 91808177

About (5R)-5-[2-[6-[(4-ethylpiperazin-1-yl)-nitrosomethyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

(5R)-5-[2-[6-[(4-ethylpiperazin-1-yl)-nitrosomethyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 91808177) has the molecular formula C27H29N7O5 and a molecular weight of 531.57 g/mol. Its IUPAC name is (5R)-5-[2-[6-[(4-ethylpiperazin-1-yl)-nitrosomethyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-[2-[6-[(4-ethylpiperazin-1-yl)-nitrosomethyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• PubChem CID: 91808177
• Molecular Formula: C27H29N7O5
• Molecular Weight: 531.57 g/mol
• Exact Mass: 531.22
• IUPAC Name: (5R)-5-[2-[6-[(4-ethylpiperazin-1-yl)-nitrosomethyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• SMILES: CCN1CCN(C(N=O)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cn2)CC1
• InChI: InChI=1S/C27H29N7O5/c1-3-32-10-12-33(13-11-32)23(31-38)22-7-4-18(15-28-22)8-9-27(25(36)29-26(37)30-27)17-34-16-19-5-6-20(39-2)14-21(19)24(34)35/h4-7,14-15,23H,3,10-13,16-17H2,1-2H3,(H2,29,30,36,37)/t23?,27-/m1/s1
• InChIKey: NBZMNVFAMQINFG-IQHZPMLTSA-N
• XLogP: 1.08
• TPSA: 136.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.57
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-[6-[(4-ethylpiperazin-1-yl)-nitrosomethyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The IUPAC name of (5R)-5-[2-[6-[(4-ethylpiperazin-1-yl)-nitrosomethyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 91808177) is (5R)-5-[2-[6-[(4-ethylpiperazin-1-yl)-nitrosomethyl]-3-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-[6-[(4-ethylpiperazin-1-yl)-nitrosomethyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The canonical SMILES for (5R)-5-[2-[6-[(4-ethylpiperazin-1-yl)-nitrosomethyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is CCN1CCN(C(N=O)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cn2)CC1.

What is the InChIKey of (5R)-5-[2-[6-[(4-ethylpiperazin-1-yl)-nitrosomethyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The InChIKey is NBZMNVFAMQINFG-IQHZPMLTSA-N. The full InChI is InChI=1S/C27H29N7O5/c1-3-32-10-12-33(13-11-32)23(31-38)22-7-4-18(15-28-22)8-9-27(25(36)29-26(37)30-27)17-34-16-19-5-6-20(39-2)14-21(19)24(34)35/h4-7,14-15,23H,3,10-13,16-17H2,1-2H3,(H2,29,30,36,37)/t23?,27-/m1/s1.

What are the key properties of (5R)-5-[2-[6-[(4-ethylpiperazin-1-yl)-nitrosomethyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

(5R)-5-[2-[6-[(4-ethylpiperazin-1-yl)-nitrosomethyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 531.57 g/mol, XLogP of 1.08, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[2-[6-[(4-ethylpiperazin-1-yl)-nitrosomethyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 91808177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).