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

C27H28N6O5 — CID 58041907

IUPACN-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc(NC(=O)C4CCN(C)CC4)c3)NC(=O)NC1=O)C2
InChIInChI=1S/C27H28N6O5/c1-32-9-6-18(7-10-32)23(34)29-20-11-17(13-28-14-20)5-8-27(25(36)30-26(37)31-27)16-33-15-19-3-4-21(38-2)12-22(19)24(33)35/h3-4,11-14,18H,6-7,9-10,15-16H2,1-2H3,(H,29,34)(H2,30,31,36,37)/t27-/m1/s1
InChIKeyOMKVYAUUSVBLPP-HHHXNRCGSA-N
MW516.56 g/mol
LogP0.96
Rot. Bonds5

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

N-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide (PubChem CID 58041907) has the molecular formula C27H28N6O5 and a molecular weight of 516.56 g/mol. Its IUPAC name is N-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide
PubChem CID58041907
Molecular FormulaC27H28N6O5
Molecular Weight516.56 g/mol
Exact Mass516.21
IUPAC NameN-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc(NC(=O)C4CCN(C)CC4)c3)NC(=O)NC1=O)C2
InChIInChI=1S/C27H28N6O5/c1-32-9-6-18(7-10-32)23(34)29-20-11-17(13-28-14-20)5-8-27(25(36)30-26(37)31-27)16-33-15-19-3-4-21(38-2)12-22(19)24(33)35/h3-4,11-14,18H,6-7,9-10,15-16H2,1-2H3,(H,29,34)(H2,30,31,36,37)/t27-/m1/s1
InChIKeyOMKVYAUUSVBLPP-HHHXNRCGSA-N
XLogP0.96
TPSA132.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.56
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide?
The IUPAC name of N-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide (CID 58041907) is N-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide?
The canonical SMILES for N-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc(NC(=O)C4CCN(C)CC4)c3)NC(=O)NC1=O)C2.
What is the InChIKey of N-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide?
The InChIKey is OMKVYAUUSVBLPP-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H28N6O5/c1-32-9-6-18(7-10-32)23(34)29-20-11-17(13-28-14-20)5-8-27(25(36)30-26(37)31-27)16-33-15-19-3-4-21(38-2)12-22(19)24(33)35/h3-4,11-14,18H,6-7,9-10,15-16H2,1-2H3,(H,29,34)(H2,30,31,36,37)/t27-/m1/s1.
What are the key properties of N-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide?
N-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide has a molecular weight of 516.56 g/mol, XLogP of 0.96, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 58041907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).