6-[2-[(Z)-but-2-enyl]-3-oxo-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-propylpyrido[3,2-b][1,4]oxazin-3-one

C30H32N8O3 — CID 155362670

IUPAC6-[2-[(Z)-but-2-enyl]-3-oxo-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-propylpyrido[3,2-b][1,4]oxazin-3-one
SMILESC/C=C\Cn1c(=O)c2cnc(Nc3ccc4c(c3)C3(CC3)NCC4)nc2n1-c1ccc2c(n1)N(CCC)C(=O)CO2
InChIInChI=1S/C30H32N8O3/c1-3-5-15-37-28(40)21-17-31-29(33-20-7-6-19-10-13-32-30(11-12-30)22(19)16-20)35-26(21)38(37)24-9-8-23-27(34-24)36(14-4-2)25(39)18-41-23/h3,5-9,16-17,32H,4,10-15,18H2,1-2H3,(H,31,33,35)/b5-3-
InChIKeyNCBIRUFBNWZUIU-HYXAFXHYSA-N
MW552.64 g/mol
LogP3.57
Rot. Bonds7

About 6-[2-[(Z)-but-2-enyl]-3-oxo-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-propylpyrido[3,2-b][1,4]oxazin-3-one

6-[2-[(Z)-but-2-enyl]-3-oxo-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-propylpyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 155362670) has the molecular formula C30H32N8O3 and a molecular weight of 552.64 g/mol. Its IUPAC name is 6-[2-[(Z)-but-2-enyl]-3-oxo-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-propylpyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name6-[2-[(Z)-but-2-enyl]-3-oxo-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-propylpyrido[3,2-b][1,4]oxazin-3-one
PubChem CID155362670
Molecular FormulaC30H32N8O3
Molecular Weight552.64 g/mol
Exact Mass552.26
IUPAC Name6-[2-[(Z)-but-2-enyl]-3-oxo-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-propylpyrido[3,2-b][1,4]oxazin-3-one
SMILESC/C=C\Cn1c(=O)c2cnc(Nc3ccc4c(c3)C3(CC3)NCC4)nc2n1-c1ccc2c(n1)N(CCC)C(=O)CO2
InChIInChI=1S/C30H32N8O3/c1-3-5-15-37-28(40)21-17-31-29(33-20-7-6-19-10-13-32-30(11-12-30)22(19)16-20)35-26(21)38(37)24-9-8-23-27(34-24)36(14-4-2)25(39)18-41-23/h3,5-9,16-17,32H,4,10-15,18H2,1-2H3,(H,31,33,35)/b5-3-
InChIKeyNCBIRUFBNWZUIU-HYXAFXHYSA-N
XLogP3.57
TPSA119.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.64
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-[2-[(Z)-but-2-enyl]-3-oxo-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-propylpyrido[3,2-b][1,4]oxazin-3-one with MolForge

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Related Compounds

6-[2-[(Z)-but-2-enyl]-6-[(1-methylindol-6-yl)amino]-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one
CID 155362690
4-butyl-6-[6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]pyrido[3,2-b][1,4]oxazin-3-one
CID 155362676
6-[2-[(Z)-but-2-enyl]-6-[[1-methyl-3-(1-methylpiperidin-4-yl)indol-6-yl]amino]-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one
CID 155363359
6-[2-[(Z)-but-2-enyl]-6-[[1-methyl-4-(4-methylpiperazin-1-yl)indol-6-yl]amino]-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one
CID 155363360
1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enyl-6-(spiro[3,4-dihydrochromene-2,4'-piperidine]-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 170001089
4-ethyl-6-[3-oxo-2-prop-2-enyl-6-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-1,4-benzoxazin-3-one
CID 155362796
2-ethyl-1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 155204296
15-hydroxy-5-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione
CID 158992676
6-[[(3R)-3-[(tert-butylamino)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]amino]-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 170001087
6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-ethyl-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-one
CID 155201156
5-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione
CID 159968536
5-[(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]-19-oxa-2,4,6,10,16,23-hexazapentacyclo[14.6.2.02,10.03,8.020,24]tetracosa-1(23),3,5,7,12,20(24),21-heptaene-9,17-dione
CID 158549304

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(Z)-but-2-enyl]-3-oxo-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-propylpyrido[3,2-b][1,4]oxazin-3-one?
The IUPAC name of 6-[2-[(Z)-but-2-enyl]-3-oxo-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-propylpyrido[3,2-b][1,4]oxazin-3-one (CID 155362670) is 6-[2-[(Z)-but-2-enyl]-3-oxo-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-propylpyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for 6-[2-[(Z)-but-2-enyl]-3-oxo-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-propylpyrido[3,2-b][1,4]oxazin-3-one?
The canonical SMILES for 6-[2-[(Z)-but-2-enyl]-3-oxo-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-propylpyrido[3,2-b][1,4]oxazin-3-one is C/C=C\Cn1c(=O)c2cnc(Nc3ccc4c(c3)C3(CC3)NCC4)nc2n1-c1ccc2c(n1)N(CCC)C(=O)CO2.
What is the InChIKey of 6-[2-[(Z)-but-2-enyl]-3-oxo-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-propylpyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is NCBIRUFBNWZUIU-HYXAFXHYSA-N. The full InChI is InChI=1S/C30H32N8O3/c1-3-5-15-37-28(40)21-17-31-29(33-20-7-6-19-10-13-32-30(11-12-30)22(19)16-20)35-26(21)38(37)24-9-8-23-27(34-24)36(14-4-2)25(39)18-41-23/h3,5-9,16-17,32H,4,10-15,18H2,1-2H3,(H,31,33,35)/b5-3-.
What are the key properties of 6-[2-[(Z)-but-2-enyl]-3-oxo-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-propylpyrido[3,2-b][1,4]oxazin-3-one?
6-[2-[(Z)-but-2-enyl]-3-oxo-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-propylpyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 552.64 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(Z)-but-2-enyl]-3-oxo-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-propylpyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 155362670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).