[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]-(3,3,4-trimethylpiperazin-1-yl)methanone

C35H36N6O3 — CID 90387667

IUPAC[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]-(3,3,4-trimethylpiperazin-1-yl)methanone
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(C(=O)N4CCN(C)C(C)(C)C4)c4ccccc34)c12
InChIInChI=1S/C35H36N6O3/c1-19-30(20(2)44-39-19)27-16-28-26(17-29(27)43-7)31-32(36-21(3)37-33(31)38-28)24-12-13-25(23-11-9-8-10-22(23)24)34(42)41-15-14-40(6)35(4,5)18-41/h8-13,16-17H,14-15,18H2,1-7H3,(H,36,37,38)
InChIKeyDMDSZZAWPLJPPM-UHFFFAOYSA-N
MW588.71 g/mol
LogP6.69
Rot. Bonds4

About [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]-(3,3,4-trimethylpiperazin-1-yl)methanone

[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]-(3,3,4-trimethylpiperazin-1-yl)methanone (PubChem CID 90387667) has the molecular formula C35H36N6O3 and a molecular weight of 588.71 g/mol. Its IUPAC name is [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]-(3,3,4-trimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[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]-(3,3,4-trimethylpiperazin-1-yl)methanone
PubChem CID90387667
Molecular FormulaC35H36N6O3
Molecular Weight588.71 g/mol
Exact Mass588.28
IUPAC Name[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]-(3,3,4-trimethylpiperazin-1-yl)methanone
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(C(=O)N4CCN(C)C(C)(C)C4)c4ccccc34)c12
InChIInChI=1S/C35H36N6O3/c1-19-30(20(2)44-39-19)27-16-28-26(17-29(27)43-7)31-32(36-21(3)37-33(31)38-28)24-12-13-25(23-11-9-8-10-22(23)24)34(42)41-15-14-40(6)35(4,5)18-41/h8-13,16-17H,14-15,18H2,1-7H3,(H,36,37,38)
InChIKeyDMDSZZAWPLJPPM-UHFFFAOYSA-N
XLogP6.69
TPSA100.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [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]-(3,3,4-trimethylpiperazin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [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]-(3,3,4-trimethylpiperazin-1-yl)methanone?
The IUPAC name of [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]-(3,3,4-trimethylpiperazin-1-yl)methanone (CID 90387667) is [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]-(3,3,4-trimethylpiperazin-1-yl)methanone.
What is the SMILES notation for [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]-(3,3,4-trimethylpiperazin-1-yl)methanone?
The canonical SMILES for [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]-(3,3,4-trimethylpiperazin-1-yl)methanone is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(C(=O)N4CCN(C)C(C)(C)C4)c4ccccc34)c12.
What is the InChIKey of [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]-(3,3,4-trimethylpiperazin-1-yl)methanone?
The InChIKey is DMDSZZAWPLJPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N6O3/c1-19-30(20(2)44-39-19)27-16-28-26(17-29(27)43-7)31-32(36-21(3)37-33(31)38-28)24-12-13-25(23-11-9-8-10-22(23)24)34(42)41-15-14-40(6)35(4,5)18-41/h8-13,16-17H,14-15,18H2,1-7H3,(H,36,37,38).
What are the key properties of [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]-(3,3,4-trimethylpiperazin-1-yl)methanone?
[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]-(3,3,4-trimethylpiperazin-1-yl)methanone has a molecular weight of 588.71 g/mol, XLogP of 6.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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]-(3,3,4-trimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 90387667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).