[4-[[5-(1,3-dimethylpyrazol-4-yl)isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone

C26H27N5O3 — CID 73386973

IUPAC[4-[[5-(1,3-dimethylpyrazol-4-yl)isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone
SMILESCOc1cc(C(=O)N2CC(OC)C2)ccc1Nc1cc2c(-c3cn(C)nc3C)cccc2cn1
InChIInChI=1S/C26H27N5O3/c1-16-22(15-30(2)29-16)20-7-5-6-18-12-27-25(11-21(18)20)28-23-9-8-17(10-24(23)34-4)26(32)31-13-19(14-31)33-3/h5-12,15,19H,13-14H2,1-4H3,(H,27,28)
InChIKeyLPFAWEVNLPNPJM-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.17
Rot. Bonds6

About [4-[[5-(1,3-dimethylpyrazol-4-yl)isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone

[4-[[5-(1,3-dimethylpyrazol-4-yl)isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone (PubChem CID 73386973) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is [4-[[5-(1,3-dimethylpyrazol-4-yl)isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[5-(1,3-dimethylpyrazol-4-yl)isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone
PubChem CID73386973
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name[4-[[5-(1,3-dimethylpyrazol-4-yl)isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone
SMILESCOc1cc(C(=O)N2CC(OC)C2)ccc1Nc1cc2c(-c3cn(C)nc3C)cccc2cn1
InChIInChI=1S/C26H27N5O3/c1-16-22(15-30(2)29-16)20-7-5-6-18-12-27-25(11-21(18)20)28-23-9-8-17(10-24(23)34-4)26(32)31-13-19(14-31)33-3/h5-12,15,19H,13-14H2,1-4H3,(H,27,28)
InChIKeyLPFAWEVNLPNPJM-UHFFFAOYSA-N
XLogP4.17
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-(1,3-dimethylpyrazol-4-yl)isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone?
The IUPAC name of [4-[[5-(1,3-dimethylpyrazol-4-yl)isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone (CID 73386973) is [4-[[5-(1,3-dimethylpyrazol-4-yl)isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone.
What is the SMILES notation for [4-[[5-(1,3-dimethylpyrazol-4-yl)isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone?
The canonical SMILES for [4-[[5-(1,3-dimethylpyrazol-4-yl)isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone is COc1cc(C(=O)N2CC(OC)C2)ccc1Nc1cc2c(-c3cn(C)nc3C)cccc2cn1.
What is the InChIKey of [4-[[5-(1,3-dimethylpyrazol-4-yl)isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone?
The InChIKey is LPFAWEVNLPNPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-16-22(15-30(2)29-16)20-7-5-6-18-12-27-25(11-21(18)20)28-23-9-8-17(10-24(23)34-4)26(32)31-13-19(14-31)33-3/h5-12,15,19H,13-14H2,1-4H3,(H,27,28).
What are the key properties of [4-[[5-(1,3-dimethylpyrazol-4-yl)isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone?
[4-[[5-(1,3-dimethylpyrazol-4-yl)isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone has a molecular weight of 457.53 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(1,3-dimethylpyrazol-4-yl)isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone is sourced from PubChem (CID 73386973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).