(3R,4R)-N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide

C23H32N4O3 — CID 110224265

IUPAC(3R,4R)-N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide
SMILESCN1CCN(CC(C)(C)CNC(=O)[C@@H]2C3C(=O)Nc4ccccc4C(=O)[C@@]32C)CC1
InChIInChI=1S/C23H32N4O3/c1-22(2,14-27-11-9-26(4)10-12-27)13-24-20(29)17-18-21(30)25-16-8-6-5-7-15(16)19(28)23(17,18)3/h5-8,17-18H,9-14H2,1-4H3,(H,24,29)(H,25,30)/t17-,18?,23+/m0/s1
InChIKeyZGXLLZCZEVILQJ-MMQQLJCSSA-N
MW412.53 g/mol
LogP1.46
Rot. Bonds5

About (3R,4R)-N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide

(3R,4R)-N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide (PubChem CID 110224265) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is (3R,4R)-N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide
PubChem CID110224265
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name(3R,4R)-N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide
SMILESCN1CCN(CC(C)(C)CNC(=O)[C@@H]2C3C(=O)Nc4ccccc4C(=O)[C@@]32C)CC1
InChIInChI=1S/C23H32N4O3/c1-22(2,14-27-11-9-26(4)10-12-27)13-24-20(29)17-18-21(30)25-16-8-6-5-7-15(16)19(28)23(17,18)3/h5-8,17-18H,9-14H2,1-4H3,(H,24,29)(H,25,30)/t17-,18?,23+/m0/s1
InChIKeyZGXLLZCZEVILQJ-MMQQLJCSSA-N
XLogP1.46
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,4R)-N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide?
The IUPAC name of (3R,4R)-N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide (CID 110224265) is (3R,4R)-N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide.
What is the SMILES notation for (3R,4R)-N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide?
The canonical SMILES for (3R,4R)-N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide is CN1CCN(CC(C)(C)CNC(=O)[C@@H]2C3C(=O)Nc4ccccc4C(=O)[C@@]32C)CC1.
What is the InChIKey of (3R,4R)-N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide?
The InChIKey is ZGXLLZCZEVILQJ-MMQQLJCSSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-22(2,14-27-11-9-26(4)10-12-27)13-24-20(29)17-18-21(30)25-16-8-6-5-7-15(16)19(28)23(17,18)3/h5-8,17-18H,9-14H2,1-4H3,(H,24,29)(H,25,30)/t17-,18?,23+/m0/s1.
What are the key properties of (3R,4R)-N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide?
(3R,4R)-N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide has a molecular weight of 412.53 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide is sourced from PubChem (CID 110224265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).