(5S)-5-[(5-ethyl-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-hydroxy-6-[(1-methylpiperidin-4-yl)amino]-2-pyridinyl]acetyl]imidazolidine-2,4-dione

C27H32N6O5 — CID 58523298

IUPAC(5S)-5-[(5-ethyl-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-hydroxy-6-[(1-methylpiperidin-4-yl)amino]-2-pyridinyl]acetyl]imidazolidine-2,4-dione
SMILESCCc1ccc2c(c1)C(=O)N(C[C@@]1(C(=O)Cc3nc(NC4CCN(C)CC4)ccc3O)NC(=O)NC1=O)C2
InChIInChI=1S/C27H32N6O5/c1-3-16-4-5-17-14-33(24(36)19(17)12-16)15-27(25(37)30-26(38)31-27)22(35)13-20-21(34)6-7-23(29-20)28-18-8-10-32(2)11-9-18/h4-7,12,18,34H,3,8-11,13-15H2,1-2H3,(H,28,29)(H2,30,31,37,38)/t27-/m0/s1
InChIKeyNLCRLWFKEVCKBU-MHZLTWQESA-N
MW520.59 g/mol
LogP1.20
Rot. Bonds8

About (5S)-5-[(5-ethyl-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-hydroxy-6-[(1-methylpiperidin-4-yl)amino]-2-pyridinyl]acetyl]imidazolidine-2,4-dione

(5S)-5-[(5-ethyl-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-hydroxy-6-[(1-methylpiperidin-4-yl)amino]-2-pyridinyl]acetyl]imidazolidine-2,4-dione (PubChem CID 58523298) has the molecular formula C27H32N6O5 and a molecular weight of 520.59 g/mol. Its IUPAC name is (5S)-5-[(5-ethyl-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-hydroxy-6-[(1-methylpiperidin-4-yl)amino]-2-pyridinyl]acetyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[(5-ethyl-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-hydroxy-6-[(1-methylpiperidin-4-yl)amino]-2-pyridinyl]acetyl]imidazolidine-2,4-dione
PubChem CID58523298
Molecular FormulaC27H32N6O5
Molecular Weight520.59 g/mol
Exact Mass520.24
IUPAC Name(5S)-5-[(5-ethyl-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-hydroxy-6-[(1-methylpiperidin-4-yl)amino]-2-pyridinyl]acetyl]imidazolidine-2,4-dione
SMILESCCc1ccc2c(c1)C(=O)N(C[C@@]1(C(=O)Cc3nc(NC4CCN(C)CC4)ccc3O)NC(=O)NC1=O)C2
InChIInChI=1S/C27H32N6O5/c1-3-16-4-5-17-14-33(24(36)19(17)12-16)15-27(25(37)30-26(38)31-27)22(35)13-20-21(34)6-7-23(29-20)28-18-8-10-32(2)11-9-18/h4-7,12,18,34H,3,8-11,13-15H2,1-2H3,(H,28,29)(H2,30,31,37,38)/t27-/m0/s1
InChIKeyNLCRLWFKEVCKBU-MHZLTWQESA-N
XLogP1.20
TPSA143.97 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(5-ethyl-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-hydroxy-6-[(1-methylpiperidin-4-yl)amino]-2-pyridinyl]acetyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[(5-ethyl-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-hydroxy-6-[(1-methylpiperidin-4-yl)amino]-2-pyridinyl]acetyl]imidazolidine-2,4-dione (CID 58523298) is (5S)-5-[(5-ethyl-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-hydroxy-6-[(1-methylpiperidin-4-yl)amino]-2-pyridinyl]acetyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[(5-ethyl-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-hydroxy-6-[(1-methylpiperidin-4-yl)amino]-2-pyridinyl]acetyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[(5-ethyl-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-hydroxy-6-[(1-methylpiperidin-4-yl)amino]-2-pyridinyl]acetyl]imidazolidine-2,4-dione is CCc1ccc2c(c1)C(=O)N(C[C@@]1(C(=O)Cc3nc(NC4CCN(C)CC4)ccc3O)NC(=O)NC1=O)C2.
What is the InChIKey of (5S)-5-[(5-ethyl-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-hydroxy-6-[(1-methylpiperidin-4-yl)amino]-2-pyridinyl]acetyl]imidazolidine-2,4-dione?
The InChIKey is NLCRLWFKEVCKBU-MHZLTWQESA-N. The full InChI is InChI=1S/C27H32N6O5/c1-3-16-4-5-17-14-33(24(36)19(17)12-16)15-27(25(37)30-26(38)31-27)22(35)13-20-21(34)6-7-23(29-20)28-18-8-10-32(2)11-9-18/h4-7,12,18,34H,3,8-11,13-15H2,1-2H3,(H,28,29)(H2,30,31,37,38)/t27-/m0/s1.
What are the key properties of (5S)-5-[(5-ethyl-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-hydroxy-6-[(1-methylpiperidin-4-yl)amino]-2-pyridinyl]acetyl]imidazolidine-2,4-dione?
(5S)-5-[(5-ethyl-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-hydroxy-6-[(1-methylpiperidin-4-yl)amino]-2-pyridinyl]acetyl]imidazolidine-2,4-dione has a molecular weight of 520.59 g/mol, XLogP of 1.20, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(5-ethyl-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-hydroxy-6-[(1-methylpiperidin-4-yl)amino]-2-pyridinyl]acetyl]imidazolidine-2,4-dione is sourced from PubChem (CID 58523298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).