N-[2-[1-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-2-pyridinyl]imidazol-4-yl]ethyl]acetamide

C27H25N7O5 — CID 46200415

IUPACN-[2-[1-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-2-pyridinyl]imidazol-4-yl]ethyl]acetamide
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-n4cnc(CCNC(C)=O)c4)nc3)NC(=O)NC1=O)C2
InChIInChI=1S/C27H25N7O5/c1-17(35)28-10-8-20-14-34(16-30-20)23-6-3-18(12-29-23)7-9-27(25(37)31-26(38)32-27)15-33-13-19-4-5-21(39-2)11-22(19)24(33)36/h3-6,11-12,14,16H,8,10,13,15H2,1-2H3,(H,28,35)(H2,31,32,37,38)/t27-/m1/s1
InChIKeyRCABBFQFVTXYOF-HHHXNRCGSA-N
MW527.54 g/mol
LogP0.54
Rot. Bonds7

About N-[2-[1-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-2-pyridinyl]imidazol-4-yl]ethyl]acetamide

N-[2-[1-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-2-pyridinyl]imidazol-4-yl]ethyl]acetamide (PubChem CID 46200415) has the molecular formula C27H25N7O5 and a molecular weight of 527.54 g/mol. Its IUPAC name is N-[2-[1-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-2-pyridinyl]imidazol-4-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[1-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-2-pyridinyl]imidazol-4-yl]ethyl]acetamide
PubChem CID46200415
Molecular FormulaC27H25N7O5
Molecular Weight527.54 g/mol
Exact Mass527.19
IUPAC NameN-[2-[1-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-2-pyridinyl]imidazol-4-yl]ethyl]acetamide
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-n4cnc(CCNC(C)=O)c4)nc3)NC(=O)NC1=O)C2
InChIInChI=1S/C27H25N7O5/c1-17(35)28-10-8-20-14-34(16-30-20)23-6-3-18(12-29-23)7-9-27(25(37)31-26(38)32-27)15-33-13-19-4-5-21(39-2)11-22(19)24(33)36/h3-6,11-12,14,16H,8,10,13,15H2,1-2H3,(H,28,35)(H2,31,32,37,38)/t27-/m1/s1
InChIKeyRCABBFQFVTXYOF-HHHXNRCGSA-N
XLogP0.54
TPSA147.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.54
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 N-[2-[1-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-2-pyridinyl]imidazol-4-yl]ethyl]acetamide?
The IUPAC name of N-[2-[1-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-2-pyridinyl]imidazol-4-yl]ethyl]acetamide (CID 46200415) is N-[2-[1-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-2-pyridinyl]imidazol-4-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[1-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-2-pyridinyl]imidazol-4-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[1-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-2-pyridinyl]imidazol-4-yl]ethyl]acetamide is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-n4cnc(CCNC(C)=O)c4)nc3)NC(=O)NC1=O)C2.
What is the InChIKey of N-[2-[1-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-2-pyridinyl]imidazol-4-yl]ethyl]acetamide?
The InChIKey is RCABBFQFVTXYOF-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H25N7O5/c1-17(35)28-10-8-20-14-34(16-30-20)23-6-3-18(12-29-23)7-9-27(25(37)31-26(38)32-27)15-33-13-19-4-5-21(39-2)11-22(19)24(33)36/h3-6,11-12,14,16H,8,10,13,15H2,1-2H3,(H,28,35)(H2,31,32,37,38)/t27-/m1/s1.
What are the key properties of N-[2-[1-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-2-pyridinyl]imidazol-4-yl]ethyl]acetamide?
N-[2-[1-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-2-pyridinyl]imidazol-4-yl]ethyl]acetamide has a molecular weight of 527.54 g/mol, XLogP of 0.54, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-2-pyridinyl]imidazol-4-yl]ethyl]acetamide is sourced from PubChem (CID 46200415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).