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

C30H29N9O6 — CID 91663671

IUPAC(5R)-5-[2-[3-methoxy-5-[nitroso-(4-pyrazin-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ncc(C(N=O)N4CCN(c5cnccn5)CC4)cc3OC)NC(=O)NC1=O)C2
InChIInChI=1S/C30H29N9O6/c1-44-21-4-3-19-17-39(27(40)22(19)14-21)18-30(28(41)34-29(42)35-30)6-5-23-24(45-2)13-20(15-33-23)26(36-43)38-11-9-37(10-12-38)25-16-31-7-8-32-25/h3-4,7-8,13-16,26H,9-12,17-18H2,1-2H3,(H2,34,35,41,42)/t26?,30-/m1/s1
InChIKeyYBXAPBCXGHVKOC-NPRFROTHSA-N
MW611.62 g/mol
LogP1.06
Rot. Bonds8

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

(5R)-5-[2-[3-methoxy-5-[nitroso-(4-pyrazin-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 91663671) has the molecular formula C30H29N9O6 and a molecular weight of 611.62 g/mol. Its IUPAC name is (5R)-5-[2-[3-methoxy-5-[nitroso-(4-pyrazin-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[2-[3-methoxy-5-[nitroso-(4-pyrazin-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
PubChem CID91663671
Molecular FormulaC30H29N9O6
Molecular Weight611.62 g/mol
Exact Mass611.22
IUPAC Name(5R)-5-[2-[3-methoxy-5-[nitroso-(4-pyrazin-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ncc(C(N=O)N4CCN(c5cnccn5)CC4)cc3OC)NC(=O)NC1=O)C2
InChIInChI=1S/C30H29N9O6/c1-44-21-4-3-19-17-39(27(40)22(19)14-21)18-30(28(41)34-29(42)35-30)6-5-23-24(45-2)13-20(15-33-23)26(36-43)38-11-9-37(10-12-38)25-16-31-7-8-32-25/h3-4,7-8,13-16,26H,9-12,17-18H2,1-2H3,(H2,34,35,41,42)/t26?,30-/m1/s1
InChIKeyYBXAPBCXGHVKOC-NPRFROTHSA-N
XLogP1.06
TPSA171.55 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.62
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (5R)-5-[2-[3-methoxy-5-[nitroso-(4-pyrazin-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]ethynyl]-5-[(5-methoxy-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-[3-methoxy-5-[nitroso-(4-pyrazin-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[2-[3-methoxy-5-[nitroso-(4-pyrazin-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 91663671) is (5R)-5-[2-[3-methoxy-5-[nitroso-(4-pyrazin-2-ylpiperazin-1-yl)methyl]-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-[3-methoxy-5-[nitroso-(4-pyrazin-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[2-[3-methoxy-5-[nitroso-(4-pyrazin-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ncc(C(N=O)N4CCN(c5cnccn5)CC4)cc3OC)NC(=O)NC1=O)C2.
What is the InChIKey of (5R)-5-[2-[3-methoxy-5-[nitroso-(4-pyrazin-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is YBXAPBCXGHVKOC-NPRFROTHSA-N. The full InChI is InChI=1S/C30H29N9O6/c1-44-21-4-3-19-17-39(27(40)22(19)14-21)18-30(28(41)34-29(42)35-30)6-5-23-24(45-2)13-20(15-33-23)26(36-43)38-11-9-37(10-12-38)25-16-31-7-8-32-25/h3-4,7-8,13-16,26H,9-12,17-18H2,1-2H3,(H2,34,35,41,42)/t26?,30-/m1/s1.
What are the key properties of (5R)-5-[2-[3-methoxy-5-[nitroso-(4-pyrazin-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
(5R)-5-[2-[3-methoxy-5-[nitroso-(4-pyrazin-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 611.62 g/mol, XLogP of 1.06, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-[3-methoxy-5-[nitroso-(4-pyrazin-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 91663671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).