acetyl acetate;1-[4-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]piperazin-1-yl]ethanone;4-[6-methoxy-2-methyl-4-(4-piperazin-1-ylnaphthalen-1-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;oxolane

C72H76N12O9 — CID 161133722

IUPACacetyl acetate;1-[4-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]piperazin-1-yl]ethanone;4-[6-methoxy-2-methyl-4-(4-piperazin-1-ylnaphthalen-1-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;oxolane
SMILESC1CCOC1.CC(=O)OC(C)=O.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(N4CCN(C(C)=O)CC4)c4ccccc34)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(N4CCNCC4)c4ccccc34)c12
InChIInChI=1S/C33H32N6O3.C31H30N6O2.C4H6O3.C4H8O/c1-18-30(19(2)42-37-18)26-16-27-25(17-29(26)41-5)31-32(34-20(3)35-33(31)36-27)24-10-11-28(23-9-7-6-8-22(23)24)39-14-12-38(13-15-39)21(4)40;1-17-28(18(2)39-36-17)24-15-25-23(16-27(24)38-4)29-30(33-19(3)34-31(29)35-25)22-9-10-26(37-13-11-32-12-14-37)21-8-6-5-7-20(21)22;1-3(5)7-4(2)6;1-2-4-5-3-1/h6-11,16-17H,12-15H2,1-5H3,(H,34,35,36);5-10,15-16,32H,11-14H2,1-4H3,(H,33,34,35);1-2H3;1-4H2
InChIKeyUMNHFTASUZRYLJ-UHFFFAOYSA-N
MW1253.47 g/mol
LogP13.01
Rot. Bonds8

About acetyl acetate;1-[4-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]piperazin-1-yl]ethanone;4-[6-methoxy-2-methyl-4-(4-piperazin-1-ylnaphthalen-1-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;oxolane

acetyl acetate;1-[4-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]piperazin-1-yl]ethanone;4-[6-methoxy-2-methyl-4-(4-piperazin-1-ylnaphthalen-1-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;oxolane (PubChem CID 161133722) has the molecular formula C72H76N12O9 and a molecular weight of 1253.47 g/mol. Its IUPAC name is acetyl acetate;1-[4-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]piperazin-1-yl]ethanone;4-[6-methoxy-2-methyl-4-(4-piperazin-1-ylnaphthalen-1-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;oxolane.

Molecular Properties

Compound Nameacetyl acetate;1-[4-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]piperazin-1-yl]ethanone;4-[6-methoxy-2-methyl-4-(4-piperazin-1-ylnaphthalen-1-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;oxolane
PubChem CID161133722
Molecular FormulaC72H76N12O9
Molecular Weight1253.47 g/mol
Exact Mass1252.59
IUPAC Nameacetyl acetate;1-[4-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]piperazin-1-yl]ethanone;4-[6-methoxy-2-methyl-4-(4-piperazin-1-ylnaphthalen-1-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;oxolane
SMILESC1CCOC1.CC(=O)OC(C)=O.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(N4CCN(C(C)=O)CC4)c4ccccc34)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(N4CCNCC4)c4ccccc34)c12
InChIInChI=1S/C33H32N6O3.C31H30N6O2.C4H6O3.C4H8O/c1-18-30(19(2)42-37-18)26-16-27-25(17-29(26)41-5)31-32(34-20(3)35-33(31)36-27)24-10-11-28(23-9-7-6-8-22(23)24)39-14-12-38(13-15-39)21(4)40;1-17-28(18(2)39-36-17)24-15-25-23(16-27(24)38-4)29-30(33-19(3)34-31(29)35-25)22-9-10-26(37-13-11-32-12-14-37)21-8-6-5-7-20(21)22;1-3(5)7-4(2)6;1-2-4-5-3-1/h6-11,16-17H,12-15H2,1-5H3,(H,34,35,36);5-10,15-16,32H,11-14H2,1-4H3,(H,33,34,35);1-2H3;1-4H2
InChIKeyUMNHFTASUZRYLJ-UHFFFAOYSA-N
XLogP13.01
TPSA245.08 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001253.47
LogP ≤ 513.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze acetyl acetate;1-[4-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]piperazin-1-yl]ethanone;4-[6-methoxy-2-methyl-4-(4-piperazin-1-ylnaphthalen-1-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;oxolane with MolForge

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Related Compounds

4-((3-Cyclopropyl-1-ethyl-1H-pyrazol-5-yl)amino)-7-(3,5-dimethylisoxazol-4-yl)-N-(5-(2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)pentyl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
CID 131698639
4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]pentyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
CID 138706000
4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
CID 138706003
4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
CID 138706075
4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
CID 145968572
4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
CID 145969704
4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
CID 145971080
7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-6-methoxy-4-methyl-9H-pyrimido[4,5-b]indole-2-carboxamide
CID 155535769
4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
CID 132025506
PROTAC BET degrader-2
CID 137319718
4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]butyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
CID 145968815
4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-N-[5-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-9H-pyrimido[4,5-b]indole-2-carboxamide
CID 145969256

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;1-[4-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]piperazin-1-yl]ethanone;4-[6-methoxy-2-methyl-4-(4-piperazin-1-ylnaphthalen-1-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;oxolane?
The IUPAC name of acetyl acetate;1-[4-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]piperazin-1-yl]ethanone;4-[6-methoxy-2-methyl-4-(4-piperazin-1-ylnaphthalen-1-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;oxolane (CID 161133722) is acetyl acetate;1-[4-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]piperazin-1-yl]ethanone;4-[6-methoxy-2-methyl-4-(4-piperazin-1-ylnaphthalen-1-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;oxolane.
What is the SMILES notation for acetyl acetate;1-[4-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]piperazin-1-yl]ethanone;4-[6-methoxy-2-methyl-4-(4-piperazin-1-ylnaphthalen-1-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;oxolane?
The canonical SMILES for acetyl acetate;1-[4-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]piperazin-1-yl]ethanone;4-[6-methoxy-2-methyl-4-(4-piperazin-1-ylnaphthalen-1-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;oxolane is C1CCOC1.CC(=O)OC(C)=O.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(N4CCN(C(C)=O)CC4)c4ccccc34)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(N4CCNCC4)c4ccccc34)c12.
What is the InChIKey of acetyl acetate;1-[4-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]piperazin-1-yl]ethanone;4-[6-methoxy-2-methyl-4-(4-piperazin-1-ylnaphthalen-1-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;oxolane?
The InChIKey is UMNHFTASUZRYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O3.C31H30N6O2.C4H6O3.C4H8O/c1-18-30(19(2)42-37-18)26-16-27-25(17-29(26)41-5)31-32(34-20(3)35-33(31)36-27)24-10-11-28(23-9-7-6-8-22(23)24)39-14-12-38(13-15-39)21(4)40;1-17-28(18(2)39-36-17)24-15-25-23(16-27(24)38-4)29-30(33-19(3)34-31(29)35-25)22-9-10-26(37-13-11-32-12-14-37)21-8-6-5-7-20(21)22;1-3(5)7-4(2)6;1-2-4-5-3-1/h6-11,16-17H,12-15H2,1-5H3,(H,34,35,36);5-10,15-16,32H,11-14H2,1-4H3,(H,33,34,35);1-2H3;1-4H2.
What are the key properties of acetyl acetate;1-[4-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]piperazin-1-yl]ethanone;4-[6-methoxy-2-methyl-4-(4-piperazin-1-ylnaphthalen-1-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;oxolane?
acetyl acetate;1-[4-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]piperazin-1-yl]ethanone;4-[6-methoxy-2-methyl-4-(4-piperazin-1-ylnaphthalen-1-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;oxolane has a molecular weight of 1253.47 g/mol, XLogP of 13.01, 8 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;1-[4-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]piperazin-1-yl]ethanone;4-[6-methoxy-2-methyl-4-(4-piperazin-1-ylnaphthalen-1-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;oxolane is sourced from PubChem (CID 161133722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).