6-methoxy-2-methyl-3H-isoindol-1-one;N-[(Z)-4-methyl-4-(methylamino)-6-[6-(1H-pyrazol-4-yl)-3-pyridinyl]hex-2-en-5-yn-3-yl]formamide

C27H30N6O3 — CID 143990938

IUPAC6-methoxy-2-methyl-3H-isoindol-1-one;N-[(Z)-4-methyl-4-(methylamino)-6-[6-(1H-pyrazol-4-yl)-3-pyridinyl]hex-2-en-5-yn-3-yl]formamide
SMILESC/C=C(\NC=O)C(C)(C#Cc1ccc(-c2cn[nH]c2)nc1)NC.COc1ccc2c(c1)C(=O)N(C)C2
InChIInChI=1S/C17H19N5O.C10H11NO2/c1-4-16(20-12-23)17(2,18-3)8-7-13-5-6-15(19-9-13)14-10-21-22-11-14;1-11-6-7-3-4-8(13-2)5-9(7)10(11)12/h4-6,9-12,18H,1-3H3,(H,20,23)(H,21,22);3-5H,6H2,1-2H3/b16-4-;
InChIKeyKMIFCBABIGGJKB-DQEXCLQCSA-N
MW486.58 g/mol
LogP2.73
Rot. Bonds6

About 6-methoxy-2-methyl-3H-isoindol-1-one;N-[(Z)-4-methyl-4-(methylamino)-6-[6-(1H-pyrazol-4-yl)-3-pyridinyl]hex-2-en-5-yn-3-yl]formamide

6-methoxy-2-methyl-3H-isoindol-1-one;N-[(Z)-4-methyl-4-(methylamino)-6-[6-(1H-pyrazol-4-yl)-3-pyridinyl]hex-2-en-5-yn-3-yl]formamide (PubChem CID 143990938) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is 6-methoxy-2-methyl-3H-isoindol-1-one;N-[(Z)-4-methyl-4-(methylamino)-6-[6-(1H-pyrazol-4-yl)-3-pyridinyl]hex-2-en-5-yn-3-yl]formamide.

Molecular Properties

Compound Name6-methoxy-2-methyl-3H-isoindol-1-one;N-[(Z)-4-methyl-4-(methylamino)-6-[6-(1H-pyrazol-4-yl)-3-pyridinyl]hex-2-en-5-yn-3-yl]formamide
PubChem CID143990938
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC Name6-methoxy-2-methyl-3H-isoindol-1-one;N-[(Z)-4-methyl-4-(methylamino)-6-[6-(1H-pyrazol-4-yl)-3-pyridinyl]hex-2-en-5-yn-3-yl]formamide
SMILESC/C=C(\NC=O)C(C)(C#Cc1ccc(-c2cn[nH]c2)nc1)NC.COc1ccc2c(c1)C(=O)N(C)C2
InChIInChI=1S/C17H19N5O.C10H11NO2/c1-4-16(20-12-23)17(2,18-3)8-7-13-5-6-15(19-9-13)14-10-21-22-11-14;1-11-6-7-3-4-8(13-2)5-9(7)10(11)12/h4-6,9-12,18H,1-3H3,(H,20,23)(H,21,22);3-5H,6H2,1-2H3/b16-4-;
InChIKeyKMIFCBABIGGJKB-DQEXCLQCSA-N
XLogP2.73
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide
CID 89039771
N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-[6-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]but-3-yn-2-yl]carbamoyl]formamide
CID 88570046
N-formyl-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-methyl-2-(6-pyridin-3-yl-3-pyridinyl)propanamide
CID 118927879
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-[3-[4-(1-formylcyclopropyl)phenyl]prop-2-ynylcarbamoyl]acetamide;6-methoxy-2-methyl-3H-isoindol-1-one;N-methylmethanamine
CID 143991172
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-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(2-propan-2-ylphenyl)but-3-yn-2-yl]carbamoyl]formamide
CID 89039899
5-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylpyridine-2-carboxamide
CID 76573663
N-[[(1S)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1-(1H-pyrazol-5-yl)ethyl]carbamoyl]formamide
CID 89205741
N-formyl-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(methylamino)-2-(4-methylsulfinylphenyl)propanamide
CID 143512862
N-[[(2R)-4-(2-amino-6-methyl-3-pyridinyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide
CID 89039888

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-methyl-3H-isoindol-1-one;N-[(Z)-4-methyl-4-(methylamino)-6-[6-(1H-pyrazol-4-yl)-3-pyridinyl]hex-2-en-5-yn-3-yl]formamide?
The IUPAC name of 6-methoxy-2-methyl-3H-isoindol-1-one;N-[(Z)-4-methyl-4-(methylamino)-6-[6-(1H-pyrazol-4-yl)-3-pyridinyl]hex-2-en-5-yn-3-yl]formamide (CID 143990938) is 6-methoxy-2-methyl-3H-isoindol-1-one;N-[(Z)-4-methyl-4-(methylamino)-6-[6-(1H-pyrazol-4-yl)-3-pyridinyl]hex-2-en-5-yn-3-yl]formamide.
What is the SMILES notation for 6-methoxy-2-methyl-3H-isoindol-1-one;N-[(Z)-4-methyl-4-(methylamino)-6-[6-(1H-pyrazol-4-yl)-3-pyridinyl]hex-2-en-5-yn-3-yl]formamide?
The canonical SMILES for 6-methoxy-2-methyl-3H-isoindol-1-one;N-[(Z)-4-methyl-4-(methylamino)-6-[6-(1H-pyrazol-4-yl)-3-pyridinyl]hex-2-en-5-yn-3-yl]formamide is C/C=C(\NC=O)C(C)(C#Cc1ccc(-c2cn[nH]c2)nc1)NC.COc1ccc2c(c1)C(=O)N(C)C2.
What is the InChIKey of 6-methoxy-2-methyl-3H-isoindol-1-one;N-[(Z)-4-methyl-4-(methylamino)-6-[6-(1H-pyrazol-4-yl)-3-pyridinyl]hex-2-en-5-yn-3-yl]formamide?
The InChIKey is KMIFCBABIGGJKB-DQEXCLQCSA-N. The full InChI is InChI=1S/C17H19N5O.C10H11NO2/c1-4-16(20-12-23)17(2,18-3)8-7-13-5-6-15(19-9-13)14-10-21-22-11-14;1-11-6-7-3-4-8(13-2)5-9(7)10(11)12/h4-6,9-12,18H,1-3H3,(H,20,23)(H,21,22);3-5H,6H2,1-2H3/b16-4-;.
What are the key properties of 6-methoxy-2-methyl-3H-isoindol-1-one;N-[(Z)-4-methyl-4-(methylamino)-6-[6-(1H-pyrazol-4-yl)-3-pyridinyl]hex-2-en-5-yn-3-yl]formamide?
6-methoxy-2-methyl-3H-isoindol-1-one;N-[(Z)-4-methyl-4-(methylamino)-6-[6-(1H-pyrazol-4-yl)-3-pyridinyl]hex-2-en-5-yn-3-yl]formamide has a molecular weight of 486.58 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-methyl-3H-isoindol-1-one;N-[(Z)-4-methyl-4-(methylamino)-6-[6-(1H-pyrazol-4-yl)-3-pyridinyl]hex-2-en-5-yn-3-yl]formamide is sourced from PubChem (CID 143990938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).