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

C26H27N7O5 — CID 91808176

IUPAC(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[(4-methylpiperazin-1-yl)-nitrosomethyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(N=O)N4CCN(C)CC4)nc3)NC(=O)NC1=O)C2
InChIInChI=1S/C26H27N7O5/c1-31-9-11-32(12-10-31)22(30-37)21-6-3-17(14-27-21)7-8-26(24(35)28-25(36)29-26)16-33-15-18-4-5-19(38-2)13-20(18)23(33)34/h3-6,13-14,22H,9-12,15-16H2,1-2H3,(H2,28,29,35,36)/t22?,26-/m1/s1
InChIKeyKCIXKFMCBFMZMS-ZWAGFTRDSA-N
MW517.55 g/mol
LogP0.69
Rot. Bonds6

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

(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[(4-methylpiperazin-1-yl)-nitrosomethyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione (PubChem CID 91808176) has the molecular formula C26H27N7O5 and a molecular weight of 517.55 g/mol. Its IUPAC name is (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[(4-methylpiperazin-1-yl)-nitrosomethyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[(4-methylpiperazin-1-yl)-nitrosomethyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione
PubChem CID91808176
Molecular FormulaC26H27N7O5
Molecular Weight517.55 g/mol
Exact Mass517.21
IUPAC Name(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[(4-methylpiperazin-1-yl)-nitrosomethyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(N=O)N4CCN(C)CC4)nc3)NC(=O)NC1=O)C2
InChIInChI=1S/C26H27N7O5/c1-31-9-11-32(12-10-31)22(30-37)21-6-3-17(14-27-21)7-8-26(24(35)28-25(36)29-26)16-33-15-18-4-5-19(38-2)13-20(18)23(33)34/h3-6,13-14,22H,9-12,15-16H2,1-2H3,(H2,28,29,35,36)/t22?,26-/m1/s1
InChIKeyKCIXKFMCBFMZMS-ZWAGFTRDSA-N
XLogP0.69
TPSA136.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.55
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[(4-methylpiperazin-1-yl)-nitrosomethyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[(4-methylpiperazin-1-yl)-nitrosomethyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione (CID 91808176) is (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[(4-methylpiperazin-1-yl)-nitrosomethyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[(4-methylpiperazin-1-yl)-nitrosomethyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[(4-methylpiperazin-1-yl)-nitrosomethyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(N=O)N4CCN(C)CC4)nc3)NC(=O)NC1=O)C2.
What is the InChIKey of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[(4-methylpiperazin-1-yl)-nitrosomethyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione?
The InChIKey is KCIXKFMCBFMZMS-ZWAGFTRDSA-N. The full InChI is InChI=1S/C26H27N7O5/c1-31-9-11-32(12-10-31)22(30-37)21-6-3-17(14-27-21)7-8-26(24(35)28-25(36)29-26)16-33-15-18-4-5-19(38-2)13-20(18)23(33)34/h3-6,13-14,22H,9-12,15-16H2,1-2H3,(H2,28,29,35,36)/t22?,26-/m1/s1.
What are the key properties of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[(4-methylpiperazin-1-yl)-nitrosomethyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione?
(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[(4-methylpiperazin-1-yl)-nitrosomethyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione has a molecular weight of 517.55 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[(4-methylpiperazin-1-yl)-nitrosomethyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 91808176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).