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

C30H29N7O5 — CID 58041986

IUPAC(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-(4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(N4CCN(c5ccncc5)CC4)ccc3OC)NC(=O)NC1=O)C2
InChIInChI=1S/C30H29N7O5/c1-41-22-4-3-20-18-37(27(38)23(20)17-22)19-30(28(39)33-29(40)34-30)10-7-24-25(42-2)5-6-26(32-24)36-15-13-35(14-16-36)21-8-11-31-12-9-21/h3-6,8-9,11-12,17H,13-16,18-19H2,1-2H3,(H2,33,34,39,40)/t30-/m1/s1
InChIKeyCYDOZHIVEFAYQX-SSEXGKCCSA-N
MW567.61 g/mol
LogP1.41
Rot. Bonds6

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

(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-(4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]ethynyl]imidazolidine-2,4-dione (PubChem CID 58041986) has the molecular formula C30H29N7O5 and a molecular weight of 567.61 g/mol. Its IUPAC name is (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-(4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]ethynyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-(4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]ethynyl]imidazolidine-2,4-dione
PubChem CID58041986
Molecular FormulaC30H29N7O5
Molecular Weight567.61 g/mol
Exact Mass567.22
IUPAC Name(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-(4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(N4CCN(c5ccncc5)CC4)ccc3OC)NC(=O)NC1=O)C2
InChIInChI=1S/C30H29N7O5/c1-41-22-4-3-20-18-37(27(38)23(20)17-22)19-30(28(39)33-29(40)34-30)10-7-24-25(42-2)5-6-26(32-24)36-15-13-35(14-16-36)21-8-11-31-12-9-21/h3-6,8-9,11-12,17H,13-16,18-19H2,1-2H3,(H2,33,34,39,40)/t30-/m1/s1
InChIKeyCYDOZHIVEFAYQX-SSEXGKCCSA-N
XLogP1.41
TPSA129.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.61
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[3-methoxy-6-(4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]ethynyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-(4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]ethynyl]imidazolidine-2,4-dione (CID 58041986) is (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-(4-pyridin-4-ylpiperazin-1-yl)-2-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-[3-methoxy-6-(4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]ethynyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-(4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(N4CCN(c5ccncc5)CC4)ccc3OC)NC(=O)NC1=O)C2.
What is the InChIKey of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-(4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]ethynyl]imidazolidine-2,4-dione?
The InChIKey is CYDOZHIVEFAYQX-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H29N7O5/c1-41-22-4-3-20-18-37(27(38)23(20)17-22)19-30(28(39)33-29(40)34-30)10-7-24-25(42-2)5-6-26(32-24)36-15-13-35(14-16-36)21-8-11-31-12-9-21/h3-6,8-9,11-12,17H,13-16,18-19H2,1-2H3,(H2,33,34,39,40)/t30-/m1/s1.
What are the key properties of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-(4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]ethynyl]imidazolidine-2,4-dione?
(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-(4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]ethynyl]imidazolidine-2,4-dione has a molecular weight of 567.61 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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-[3-methoxy-6-(4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 58041986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).