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

C30H29N7O4 — CID 58041845

IUPAC(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[piperidin-4-yl(pyridin-3-yl)amino]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N(c4cccnc4)C4CCNCC4)nc3)NC(=O)NC1=O)C2
InChIInChI=1S/C30H29N7O4/c1-41-24-6-5-21-18-36(27(38)25(21)15-24)19-30(28(39)34-29(40)35-30)11-8-20-4-7-26(33-16-20)37(22-9-13-31-14-10-22)23-3-2-12-32-17-23/h2-7,12,15-17,22,31H,9-10,13-14,18-19H2,1H3,(H2,34,35,39,40)/t30-/m1/s1
InChIKeyMMXWWFALWYCHLP-SSEXGKCCSA-N
MW551.61 g/mol
LogP1.96
Rot. Bonds6

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

(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[piperidin-4-yl(pyridin-3-yl)amino]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione (PubChem CID 58041845) has the molecular formula C30H29N7O4 and a molecular weight of 551.61 g/mol. Its IUPAC name is (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[piperidin-4-yl(pyridin-3-yl)amino]-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-[piperidin-4-yl(pyridin-3-yl)amino]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione
PubChem CID58041845
Molecular FormulaC30H29N7O4
Molecular Weight551.61 g/mol
Exact Mass551.23
IUPAC Name(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[piperidin-4-yl(pyridin-3-yl)amino]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N(c4cccnc4)C4CCNCC4)nc3)NC(=O)NC1=O)C2
InChIInChI=1S/C30H29N7O4/c1-41-24-6-5-21-18-36(27(38)25(21)15-24)19-30(28(39)34-29(40)35-30)11-8-20-4-7-26(33-16-20)37(22-9-13-31-14-10-22)23-3-2-12-32-17-23/h2-7,12,15-17,22,31H,9-10,13-14,18-19H2,1H3,(H2,34,35,39,40)/t30-/m1/s1
InChIKeyMMXWWFALWYCHLP-SSEXGKCCSA-N
XLogP1.96
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.61
LogP ≤ 51.96
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 (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[piperidin-4-yl(pyridin-3-yl)amino]-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-[piperidin-4-yl(pyridin-3-yl)amino]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione (CID 58041845) is (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[piperidin-4-yl(pyridin-3-yl)amino]-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-[piperidin-4-yl(pyridin-3-yl)amino]-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-[piperidin-4-yl(pyridin-3-yl)amino]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N(c4cccnc4)C4CCNCC4)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-[piperidin-4-yl(pyridin-3-yl)amino]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione?
The InChIKey is MMXWWFALWYCHLP-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H29N7O4/c1-41-24-6-5-21-18-36(27(38)25(21)15-24)19-30(28(39)34-29(40)35-30)11-8-20-4-7-26(33-16-20)37(22-9-13-31-14-10-22)23-3-2-12-32-17-23/h2-7,12,15-17,22,31H,9-10,13-14,18-19H2,1H3,(H2,34,35,39,40)/t30-/m1/s1.
What are the key properties of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[piperidin-4-yl(pyridin-3-yl)amino]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione?
(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[piperidin-4-yl(pyridin-3-yl)amino]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione has a molecular weight of 551.61 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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-[piperidin-4-yl(pyridin-3-yl)amino]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 58041845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).