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

C27H29N5O4 — CID 52944849

IUPAC(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(CC4CCN(C)CC4)nc3)NC(=O)NC1=O)C2
InChIInChI=1S/C27H29N5O4/c1-31-11-8-18(9-12-31)13-21-5-3-19(15-28-21)7-10-27(25(34)29-26(35)30-27)17-32-16-20-4-6-22(36-2)14-23(20)24(32)33/h3-6,14-15,18H,8-9,11-13,16-17H2,1-2H3,(H2,29,30,34,35)/t27-/m1/s1
InChIKeyATUIUMZYBUFUGD-HHHXNRCGSA-N
MW487.56 g/mol
LogP1.56
Rot. Bonds5

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

(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione (PubChem CID 52944849) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[(1-methylpiperidin-4-yl)methyl]-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-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione
PubChem CID52944849
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC Name(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(CC4CCN(C)CC4)nc3)NC(=O)NC1=O)C2
InChIInChI=1S/C27H29N5O4/c1-31-11-8-18(9-12-31)13-21-5-3-19(15-28-21)7-10-27(25(34)29-26(35)30-27)17-32-16-20-4-6-22(36-2)14-23(20)24(32)33/h3-6,14-15,18H,8-9,11-13,16-17H2,1-2H3,(H2,29,30,34,35)/t27-/m1/s1
InChIKeyATUIUMZYBUFUGD-HHHXNRCGSA-N
XLogP1.56
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(1-methylpiperidin-4-yl)methyl]-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-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione (CID 52944849) is (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[(1-methylpiperidin-4-yl)methyl]-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-[(1-methylpiperidin-4-yl)methyl]-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-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(CC4CCN(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-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione?
The InChIKey is ATUIUMZYBUFUGD-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-31-11-8-18(9-12-31)13-21-5-3-19(15-28-21)7-10-27(25(34)29-26(35)30-27)17-32-16-20-4-6-22(36-2)14-23(20)24(32)33/h3-6,14-15,18H,8-9,11-13,16-17H2,1-2H3,(H2,29,30,34,35)/t27-/m1/s1.
What are the key properties of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione?
(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione has a molecular weight of 487.56 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 52944849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).