2-(cyclohexylamino)-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]acetamide

C35H36N6O3 — CID 146981154

IUPAC2-(cyclohexylamino)-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]acetamide
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(NC(=O)CNC4CCCCC4)c4ccccc34)c12
InChIInChI=1S/C35H36N6O3/c1-19-32(20(2)44-41-19)27-16-29-26(17-30(27)43-4)33-34(37-21(3)38-35(33)40-29)25-14-15-28(24-13-9-8-12-23(24)25)39-31(42)18-36-22-10-6-5-7-11-22/h8-9,12-17,22,36H,5-7,10-11,18H2,1-4H3,(H,39,42)(H,37,38,40)
InChIKeyAOIGLFMQCUKBNR-UHFFFAOYSA-N
MW588.71 g/mol
LogP7.38
Rot. Bonds7

About 2-(cyclohexylamino)-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]acetamide

2-(cyclohexylamino)-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]acetamide (PubChem CID 146981154) has the molecular formula C35H36N6O3 and a molecular weight of 588.71 g/mol. Its IUPAC name is 2-(cyclohexylamino)-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]acetamide.

Molecular Properties

Compound Name2-(cyclohexylamino)-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]acetamide
PubChem CID146981154
Molecular FormulaC35H36N6O3
Molecular Weight588.71 g/mol
Exact Mass588.28
IUPAC Name2-(cyclohexylamino)-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]acetamide
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(NC(=O)CNC4CCCCC4)c4ccccc34)c12
InChIInChI=1S/C35H36N6O3/c1-19-32(20(2)44-41-19)27-16-29-26(17-30(27)43-4)33-34(37-21(3)38-35(33)40-29)25-14-15-28(24-13-9-8-12-23(24)25)39-31(42)18-36-22-10-6-5-7-11-22/h8-9,12-17,22,36H,5-7,10-11,18H2,1-4H3,(H,39,42)(H,37,38,40)
InChIKeyAOIGLFMQCUKBNR-UHFFFAOYSA-N
XLogP7.38
TPSA117.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 57.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-(cyclohexylamino)-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]acetamide 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 2-(cyclohexylamino)-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]acetamide?
The IUPAC name of 2-(cyclohexylamino)-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]acetamide (CID 146981154) is 2-(cyclohexylamino)-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]acetamide.
What is the SMILES notation for 2-(cyclohexylamino)-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]acetamide?
The canonical SMILES for 2-(cyclohexylamino)-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]acetamide is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(NC(=O)CNC4CCCCC4)c4ccccc34)c12.
What is the InChIKey of 2-(cyclohexylamino)-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]acetamide?
The InChIKey is AOIGLFMQCUKBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N6O3/c1-19-32(20(2)44-41-19)27-16-29-26(17-30(27)43-4)33-34(37-21(3)38-35(33)40-29)25-14-15-28(24-13-9-8-12-23(24)25)39-31(42)18-36-22-10-6-5-7-11-22/h8-9,12-17,22,36H,5-7,10-11,18H2,1-4H3,(H,39,42)(H,37,38,40).
What are the key properties of 2-(cyclohexylamino)-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]acetamide?
2-(cyclohexylamino)-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]acetamide has a molecular weight of 588.71 g/mol, XLogP of 7.38, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylamino)-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]acetamide is sourced from PubChem (CID 146981154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).