6-[4-(6-acetyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-1-[(8R)-8-hydroxy-8-methylspiro[5,6-dihydroquinoline-7,1'-cyclopropane]-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C33H36N8O3 — CID 177284012

IUPAC6-[4-(6-acetyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-1-[(8R)-8-hydroxy-8-methylspiro[5,6-dihydroquinoline-7,1'-cyclopropane]-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CC5CC(C4)N5C(C)=O)cc3)nc2n1-c1ccc2c(n1)[C@](C)(O)C1(CC2)CC1
InChIInChI=1S/C33H36N8O3/c1-4-15-39-30(43)26-17-34-31(35-22-6-8-23(9-7-22)38-18-24-16-25(19-38)40(24)20(2)42)37-29(26)41(39)27-10-5-21-11-12-33(13-14-33)32(3,44)28(21)36-27/h4-10,17,24-25,44H,1,11-16,18-19H2,2-3H3,(H,34,35,37)/t24?,25?,32-/m0/s1
InChIKeyDSBSNCKNPPGSTO-ZPBULCBRSA-N
MW592.70 g/mol
LogP3.65
Rot. Bonds6

About 6-[4-(6-acetyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-1-[(8R)-8-hydroxy-8-methylspiro[5,6-dihydroquinoline-7,1'-cyclopropane]-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

6-[4-(6-acetyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-1-[(8R)-8-hydroxy-8-methylspiro[5,6-dihydroquinoline-7,1'-cyclopropane]-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 177284012) has the molecular formula C33H36N8O3 and a molecular weight of 592.70 g/mol. Its IUPAC name is 6-[4-(6-acetyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-1-[(8R)-8-hydroxy-8-methylspiro[5,6-dihydroquinoline-7,1'-cyclopropane]-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name6-[4-(6-acetyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-1-[(8R)-8-hydroxy-8-methylspiro[5,6-dihydroquinoline-7,1'-cyclopropane]-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID177284012
Molecular FormulaC33H36N8O3
Molecular Weight592.70 g/mol
Exact Mass592.29
IUPAC Name6-[4-(6-acetyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-1-[(8R)-8-hydroxy-8-methylspiro[5,6-dihydroquinoline-7,1'-cyclopropane]-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CC5CC(C4)N5C(C)=O)cc3)nc2n1-c1ccc2c(n1)[C@](C)(O)C1(CC2)CC1
InChIInChI=1S/C33H36N8O3/c1-4-15-39-30(43)26-17-34-31(35-22-6-8-23(9-7-22)38-18-24-16-25(19-38)40(24)20(2)42)37-29(26)41(39)27-10-5-21-11-12-33(13-14-33)32(3,44)28(21)36-27/h4-10,17,24-25,44H,1,11-16,18-19H2,2-3H3,(H,34,35,37)/t24?,25?,32-/m0/s1
InChIKeyDSBSNCKNPPGSTO-ZPBULCBRSA-N
XLogP3.65
TPSA121.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.70
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-[4-(6-acetyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-1-[(8R)-8-hydroxy-8-methylspiro[5,6-dihydroquinoline-7,1'-cyclopropane]-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one with MolForge

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Related Compounds

1-(7-ethyl-7-hydroxyspiro[5H-cyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-6-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 177283863
1-[(8R)-8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl]-6-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 170044147
6-[4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(7-ethyl-7-hydroxyspiro[5H-cyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 177283796
1-(8-deuterio-8-hydroxyspiro[5,6-dihydroquinoline-7,1'-cyclopropane]-2-yl)-6-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 177283789
6-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-[(8R)-8-hydroxy-8-(trifluoromethyl)-6,7-dihydro-5H-quinolin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 177283948
6-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-[(8S)-8-hydroxy-8-(trifluoromethyl)-6,7-dihydro-5H-quinolin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 177284047
1-[(7S)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[4-(4-piperidin-4-ylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 170006142
1-(3'-hydroxy-3'-methylspiro[cyclopropane-1,2'-furo[3,2-b]pyridine]-5'-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 177283892
3-[4-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
CID 174268250
6-[4-(2-aminoethylamino)anilino]-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 170007283
1-[3'-hydroxy-3'-(hydroxymethyl)spiro[cyclopropane-1,2'-furo[3,2-b]pyridine]-5'-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 177283957
1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 155451492

Frequently Asked Questions

What is the IUPAC name of 6-[4-(6-acetyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-1-[(8R)-8-hydroxy-8-methylspiro[5,6-dihydroquinoline-7,1'-cyclopropane]-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 6-[4-(6-acetyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-1-[(8R)-8-hydroxy-8-methylspiro[5,6-dihydroquinoline-7,1'-cyclopropane]-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 177284012) is 6-[4-(6-acetyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-1-[(8R)-8-hydroxy-8-methylspiro[5,6-dihydroquinoline-7,1'-cyclopropane]-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 6-[4-(6-acetyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-1-[(8R)-8-hydroxy-8-methylspiro[5,6-dihydroquinoline-7,1'-cyclopropane]-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 6-[4-(6-acetyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-1-[(8R)-8-hydroxy-8-methylspiro[5,6-dihydroquinoline-7,1'-cyclopropane]-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CC5CC(C4)N5C(C)=O)cc3)nc2n1-c1ccc2c(n1)[C@](C)(O)C1(CC2)CC1.
What is the InChIKey of 6-[4-(6-acetyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-1-[(8R)-8-hydroxy-8-methylspiro[5,6-dihydroquinoline-7,1'-cyclopropane]-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is DSBSNCKNPPGSTO-ZPBULCBRSA-N. The full InChI is InChI=1S/C33H36N8O3/c1-4-15-39-30(43)26-17-34-31(35-22-6-8-23(9-7-22)38-18-24-16-25(19-38)40(24)20(2)42)37-29(26)41(39)27-10-5-21-11-12-33(13-14-33)32(3,44)28(21)36-27/h4-10,17,24-25,44H,1,11-16,18-19H2,2-3H3,(H,34,35,37)/t24?,25?,32-/m0/s1.
What are the key properties of 6-[4-(6-acetyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-1-[(8R)-8-hydroxy-8-methylspiro[5,6-dihydroquinoline-7,1'-cyclopropane]-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
6-[4-(6-acetyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-1-[(8R)-8-hydroxy-8-methylspiro[5,6-dihydroquinoline-7,1'-cyclopropane]-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 592.70 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(6-acetyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-1-[(8R)-8-hydroxy-8-methylspiro[5,6-dihydroquinoline-7,1'-cyclopropane]-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 177284012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).