N-benzyl-2-(3-benzyl-8-methoxy-5-methyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-ethylacetamide

C30H30N4O4 — CID 15988107

IUPACN-benzyl-2-(3-benzyl-8-methoxy-5-methyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-ethylacetamide
SMILESCCN(Cc1ccccc1)C(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1c1cc(OC)ccc1n2C
InChIInChI=1S/C30H30N4O4/c1-4-32(18-21-11-7-5-8-12-21)26(35)20-33-27-24-17-23(38-3)15-16-25(24)31(2)28(27)29(36)34(30(33)37)19-22-13-9-6-10-14-22/h5-17H,4,18-20H2,1-3H3
InChIKeyCCWUQMZPUOOAQZ-UHFFFAOYSA-N
MW510.59 g/mol
LogP3.76
Rot. Bonds8

About N-benzyl-2-(3-benzyl-8-methoxy-5-methyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-ethylacetamide

N-benzyl-2-(3-benzyl-8-methoxy-5-methyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-ethylacetamide (PubChem CID 15988107) has the molecular formula C30H30N4O4 and a molecular weight of 510.59 g/mol. Its IUPAC name is N-benzyl-2-(3-benzyl-8-methoxy-5-methyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-ethylacetamide.

Molecular Properties

Compound NameN-benzyl-2-(3-benzyl-8-methoxy-5-methyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-ethylacetamide
PubChem CID15988107
Molecular FormulaC30H30N4O4
Molecular Weight510.59 g/mol
Exact Mass510.23
IUPAC NameN-benzyl-2-(3-benzyl-8-methoxy-5-methyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-ethylacetamide
SMILESCCN(Cc1ccccc1)C(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1c1cc(OC)ccc1n2C
InChIInChI=1S/C30H30N4O4/c1-4-32(18-21-11-7-5-8-12-21)26(35)20-33-27-24-17-23(38-3)15-16-25(24)31(2)28(27)29(36)34(30(33)37)19-22-13-9-6-10-14-22/h5-17H,4,18-20H2,1-3H3
InChIKeyCCWUQMZPUOOAQZ-UHFFFAOYSA-N
XLogP3.76
TPSA78.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-benzyl-2-(3-benzyl-8-methoxy-5-methyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-ethylacetamide 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 N-benzyl-2-(3-benzyl-8-methoxy-5-methyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-ethylacetamide?
The IUPAC name of N-benzyl-2-(3-benzyl-8-methoxy-5-methyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-ethylacetamide (CID 15988107) is N-benzyl-2-(3-benzyl-8-methoxy-5-methyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-ethylacetamide.
What is the SMILES notation for N-benzyl-2-(3-benzyl-8-methoxy-5-methyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-ethylacetamide?
The canonical SMILES for N-benzyl-2-(3-benzyl-8-methoxy-5-methyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-ethylacetamide is CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1c1cc(OC)ccc1n2C.
What is the InChIKey of N-benzyl-2-(3-benzyl-8-methoxy-5-methyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-ethylacetamide?
The InChIKey is CCWUQMZPUOOAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O4/c1-4-32(18-21-11-7-5-8-12-21)26(35)20-33-27-24-17-23(38-3)15-16-25(24)31(2)28(27)29(36)34(30(33)37)19-22-13-9-6-10-14-22/h5-17H,4,18-20H2,1-3H3.
What are the key properties of N-benzyl-2-(3-benzyl-8-methoxy-5-methyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-ethylacetamide?
N-benzyl-2-(3-benzyl-8-methoxy-5-methyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-ethylacetamide has a molecular weight of 510.59 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(3-benzyl-8-methoxy-5-methyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-ethylacetamide is sourced from PubChem (CID 15988107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).