N-[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]-2-(4-methylpiperazin-1-yl)acetamide

C34H35N7O3 — CID 90387521

IUPACN-[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]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(NC(=O)CN4CCN(C)CC4)c4ccccc34)c12
InChIInChI=1S/C34H35N7O3/c1-19-31(20(2)44-39-19)26-16-28-25(17-29(26)43-5)32-33(35-21(3)36-34(32)38-28)24-10-11-27(23-9-7-6-8-22(23)24)37-30(42)18-41-14-12-40(4)13-15-41/h6-11,16-17H,12-15,18H2,1-5H3,(H,37,42)(H,35,36,38)
InChIKeyOVSPMBBNYSCJSK-UHFFFAOYSA-N
MW589.70 g/mol
LogP5.71
Rot. Bonds6

About N-[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]-2-(4-methylpiperazin-1-yl)acetamide

N-[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]-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 90387521) has the molecular formula C34H35N7O3 and a molecular weight of 589.70 g/mol. Its IUPAC name is N-[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]-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[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]-2-(4-methylpiperazin-1-yl)acetamide
PubChem CID90387521
Molecular FormulaC34H35N7O3
Molecular Weight589.70 g/mol
Exact Mass589.28
IUPAC NameN-[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]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(NC(=O)CN4CCN(C)CC4)c4ccccc34)c12
InChIInChI=1S/C34H35N7O3/c1-19-31(20(2)44-39-19)26-16-28-25(17-29(26)43-5)32-33(35-21(3)36-34(32)38-28)24-10-11-27(23-9-7-6-8-22(23)24)37-30(42)18-41-14-12-40(4)13-15-41/h6-11,16-17H,12-15,18H2,1-5H3,(H,37,42)(H,35,36,38)
InChIKeyOVSPMBBNYSCJSK-UHFFFAOYSA-N
XLogP5.71
TPSA112.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.70
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[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]-2-(4-methylpiperazin-1-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[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]-2-(4-methylpiperazin-1-yl)acetamide?
The IUPAC name of N-[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]-2-(4-methylpiperazin-1-yl)acetamide (CID 90387521) is N-[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]-2-(4-methylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[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]-2-(4-methylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[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]-2-(4-methylpiperazin-1-yl)acetamide is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(NC(=O)CN4CCN(C)CC4)c4ccccc34)c12.
What is the InChIKey of N-[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]-2-(4-methylpiperazin-1-yl)acetamide?
The InChIKey is OVSPMBBNYSCJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N7O3/c1-19-31(20(2)44-39-19)26-16-28-25(17-29(26)43-5)32-33(35-21(3)36-34(32)38-28)24-10-11-27(23-9-7-6-8-22(23)24)37-30(42)18-41-14-12-40(4)13-15-41/h6-11,16-17H,12-15,18H2,1-5H3,(H,37,42)(H,35,36,38).
What are the key properties of N-[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]-2-(4-methylpiperazin-1-yl)acetamide?
N-[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]-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 589.70 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[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]-2-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 90387521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).