N-[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethylcarbamoyl]-3-[5-(1H-pyrazol-5-yl)-3-pyridinyl]prop-2-ynamide

C23H20N6O4 — CID 90734460

IUPACN-[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethylcarbamoyl]-3-[5-(1H-pyrazol-5-yl)-3-pyridinyl]prop-2-ynamide
SMILESCOc1ccc2c(c1)C(=O)N(CCNC(=O)NC(=O)C#Cc1cncc(-c3ccn[nH]3)c1)C2
InChIInChI=1S/C23H20N6O4/c1-33-18-4-3-16-14-29(22(31)19(16)11-18)9-8-25-23(32)27-21(30)5-2-15-10-17(13-24-12-15)20-6-7-26-28-20/h3-4,6-7,10-13H,8-9,14H2,1H3,(H,26,28)(H2,25,27,30,32)
InChIKeyOAHLRUNZGQIRFG-UHFFFAOYSA-N
MW444.45 g/mol
LogP1.31
Rot. Bonds5

About N-[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethylcarbamoyl]-3-[5-(1H-pyrazol-5-yl)-3-pyridinyl]prop-2-ynamide

N-[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethylcarbamoyl]-3-[5-(1H-pyrazol-5-yl)-3-pyridinyl]prop-2-ynamide (PubChem CID 90734460) has the molecular formula C23H20N6O4 and a molecular weight of 444.45 g/mol. Its IUPAC name is N-[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethylcarbamoyl]-3-[5-(1H-pyrazol-5-yl)-3-pyridinyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethylcarbamoyl]-3-[5-(1H-pyrazol-5-yl)-3-pyridinyl]prop-2-ynamide
PubChem CID90734460
Molecular FormulaC23H20N6O4
Molecular Weight444.45 g/mol
Exact Mass444.15
IUPAC NameN-[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethylcarbamoyl]-3-[5-(1H-pyrazol-5-yl)-3-pyridinyl]prop-2-ynamide
SMILESCOc1ccc2c(c1)C(=O)N(CCNC(=O)NC(=O)C#Cc1cncc(-c3ccn[nH]3)c1)C2
InChIInChI=1S/C23H20N6O4/c1-33-18-4-3-16-14-29(22(31)19(16)11-18)9-8-25-23(32)27-21(30)5-2-15-10-17(13-24-12-15)20-6-7-26-28-20/h3-4,6-7,10-13H,8-9,14H2,1H3,(H,26,28)(H2,25,27,30,32)
InChIKeyOAHLRUNZGQIRFG-UHFFFAOYSA-N
XLogP1.31
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[(2R)-4-(5-chloro-3-pyridinyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide
CID 89039683
N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(6-pyrimidin-5-yl-3-pyridinyl)but-3-yn-2-yl]carbamoyl]formamide
CID 89180376
N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)but-3-yn-2-yl]carbamoyl]formamide
CID 89039812
N-[[(1S)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1-(1H-pyrazol-5-yl)ethyl]carbamoyl]formamide
CID 89205741
4-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]benzamide
CID 58041893
N-carbamoyl-2-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-ynamide
CID 91415954
2-(hydroxymethyl)-6-methoxy-3H-isoindol-1-one
CID 70313346
(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(1H-pyrazol-5-yl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione
CID 58053862
(2S)-N-carbamoyl-2-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]but-3-ynamide
CID 118927873
N-[[(1R)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1-[4-[5-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl]ethyl]carbamoyl]formamide
CID 88973858
2-(iodomethyl)-6-methoxy-3H-isoindol-1-one
CID 70233754
N-formyl-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-methyl-2-(6-pyridin-3-yl-3-pyridinyl)propanamide
CID 118927879

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethylcarbamoyl]-3-[5-(1H-pyrazol-5-yl)-3-pyridinyl]prop-2-ynamide?
The IUPAC name of N-[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethylcarbamoyl]-3-[5-(1H-pyrazol-5-yl)-3-pyridinyl]prop-2-ynamide (CID 90734460) is N-[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethylcarbamoyl]-3-[5-(1H-pyrazol-5-yl)-3-pyridinyl]prop-2-ynamide.
What is the SMILES notation for N-[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethylcarbamoyl]-3-[5-(1H-pyrazol-5-yl)-3-pyridinyl]prop-2-ynamide?
The canonical SMILES for N-[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethylcarbamoyl]-3-[5-(1H-pyrazol-5-yl)-3-pyridinyl]prop-2-ynamide is COc1ccc2c(c1)C(=O)N(CCNC(=O)NC(=O)C#Cc1cncc(-c3ccn[nH]3)c1)C2.
What is the InChIKey of N-[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethylcarbamoyl]-3-[5-(1H-pyrazol-5-yl)-3-pyridinyl]prop-2-ynamide?
The InChIKey is OAHLRUNZGQIRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O4/c1-33-18-4-3-16-14-29(22(31)19(16)11-18)9-8-25-23(32)27-21(30)5-2-15-10-17(13-24-12-15)20-6-7-26-28-20/h3-4,6-7,10-13H,8-9,14H2,1H3,(H,26,28)(H2,25,27,30,32).
What are the key properties of N-[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethylcarbamoyl]-3-[5-(1H-pyrazol-5-yl)-3-pyridinyl]prop-2-ynamide?
N-[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethylcarbamoyl]-3-[5-(1H-pyrazol-5-yl)-3-pyridinyl]prop-2-ynamide has a molecular weight of 444.45 g/mol, XLogP of 1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethylcarbamoyl]-3-[5-(1H-pyrazol-5-yl)-3-pyridinyl]prop-2-ynamide is sourced from PubChem (CID 90734460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).