[4-[[6-[1-[(1-hydroxycyclobutyl)methyl]pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone

C29H31N5O4 — CID 73389104

IUPAC[4-[[6-[1-[(1-hydroxycyclobutyl)methyl]pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone
SMILESCOc1cc(C(=O)N2CC(OC)C2)ccc1Nc1cc2cc(-c3cnn(CC4(O)CCC4)c3)ccc2cn1
InChIInChI=1S/C29H31N5O4/c1-37-24-16-33(17-24)28(35)20-6-7-25(26(11-20)38-2)32-27-12-22-10-19(4-5-21(22)13-30-27)23-14-31-34(15-23)18-29(36)8-3-9-29/h4-7,10-15,24,36H,3,8-9,16-18H2,1-2H3,(H,30,32)
InChIKeyOSBOAGJQMJPXNT-UHFFFAOYSA-N
MW513.60 g/mol
LogP4.24
Rot. Bonds8

About [4-[[6-[1-[(1-hydroxycyclobutyl)methyl]pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone

[4-[[6-[1-[(1-hydroxycyclobutyl)methyl]pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone (PubChem CID 73389104) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is [4-[[6-[1-[(1-hydroxycyclobutyl)methyl]pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[6-[1-[(1-hydroxycyclobutyl)methyl]pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone
PubChem CID73389104
Molecular FormulaC29H31N5O4
Molecular Weight513.60 g/mol
Exact Mass513.24
IUPAC Name[4-[[6-[1-[(1-hydroxycyclobutyl)methyl]pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone
SMILESCOc1cc(C(=O)N2CC(OC)C2)ccc1Nc1cc2cc(-c3cnn(CC4(O)CCC4)c3)ccc2cn1
InChIInChI=1S/C29H31N5O4/c1-37-24-16-33(17-24)28(35)20-6-7-25(26(11-20)38-2)32-27-12-22-10-19(4-5-21(22)13-30-27)23-14-31-34(15-23)18-29(36)8-3-9-29/h4-7,10-15,24,36H,3,8-9,16-18H2,1-2H3,(H,30,32)
InChIKeyOSBOAGJQMJPXNT-UHFFFAOYSA-N
XLogP4.24
TPSA101.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-[[6-[1-[(1-hydroxycyclobutyl)methyl]pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone with MolForge

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Related Compounds

3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(2-methoxyphenyl)-4-methylbenzamide
CID 155515039
US9555022, Example 02.19
CID 54769715
US9555022, Example 02.24
CID 54769926
US9555022, Example 04.07
CID 54771040
US9555022, Example 04.08
CID 54771041
US9555022, Example 04.14
CID 54771273
US8735386, III-60
CID 68060166
[4-[[6-[1-(2-Hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(6-oxa-2-azaspiro[3.4]octan-2-yl)methanone
CID 73388771
3-methoxy-N-(3-methoxypropyl)-4-[[8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]benzamide
CID 89708848
N-[2-(dimethylamino)ethyl]-3-methoxy-N-methyl-4-[[8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]benzamide
CID 89708849
N-ethyl-3-methoxy-4-[[8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]benzamide
CID 89708850
3-methoxy-4-[[8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]-N-propylbenzamide
CID 89708870

Frequently Asked Questions

What is the IUPAC name of [4-[[6-[1-[(1-hydroxycyclobutyl)methyl]pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone?
The IUPAC name of [4-[[6-[1-[(1-hydroxycyclobutyl)methyl]pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone (CID 73389104) is [4-[[6-[1-[(1-hydroxycyclobutyl)methyl]pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone.
What is the SMILES notation for [4-[[6-[1-[(1-hydroxycyclobutyl)methyl]pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone?
The canonical SMILES for [4-[[6-[1-[(1-hydroxycyclobutyl)methyl]pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone is COc1cc(C(=O)N2CC(OC)C2)ccc1Nc1cc2cc(-c3cnn(CC4(O)CCC4)c3)ccc2cn1.
What is the InChIKey of [4-[[6-[1-[(1-hydroxycyclobutyl)methyl]pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone?
The InChIKey is OSBOAGJQMJPXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-37-24-16-33(17-24)28(35)20-6-7-25(26(11-20)38-2)32-27-12-22-10-19(4-5-21(22)13-30-27)23-14-31-34(15-23)18-29(36)8-3-9-29/h4-7,10-15,24,36H,3,8-9,16-18H2,1-2H3,(H,30,32).
What are the key properties of [4-[[6-[1-[(1-hydroxycyclobutyl)methyl]pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone?
[4-[[6-[1-[(1-hydroxycyclobutyl)methyl]pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone has a molecular weight of 513.60 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-[1-[(1-hydroxycyclobutyl)methyl]pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone is sourced from PubChem (CID 73389104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).