(1R,9S)-5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride

C19H32Cl2N4O2 — CID 172896265

IUPAC(1R,9S)-5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
SMILESCOCCN1CCN(Cc2ccc3n(c2=O)C[C@@H]2CNC[C@H]3C2)CC1.Cl.Cl
InChIInChI=1S/C19H30N4O2.2ClH/c1-25-9-8-21-4-6-22(7-5-21)14-16-2-3-18-17-10-15(11-20-12-17)13-23(18)19(16)24;;/h2-3,15,17,20H,4-14H2,1H3;2*1H/t15-,17+;;/m0../s1
InChIKeyCMNYRWGTOCLSMQ-WUGUAYAESA-N
MW419.40 g/mol
LogP1.16
Rot. Bonds5

About (1R,9S)-5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride

(1R,9S)-5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride (PubChem CID 172896265) has the molecular formula C19H32Cl2N4O2 and a molecular weight of 419.40 g/mol. Its IUPAC name is (1R,9S)-5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride.

Molecular Properties

Compound Name(1R,9S)-5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
PubChem CID172896265
Molecular FormulaC19H32Cl2N4O2
Molecular Weight419.40 g/mol
Exact Mass418.19
IUPAC Name(1R,9S)-5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
SMILESCOCCN1CCN(Cc2ccc3n(c2=O)C[C@@H]2CNC[C@H]3C2)CC1.Cl.Cl
InChIInChI=1S/C19H30N4O2.2ClH/c1-25-9-8-21-4-6-22(7-5-21)14-16-2-3-18-17-10-15(11-20-12-17)13-23(18)19(16)24;;/h2-3,15,17,20H,4-14H2,1H3;2*1H/t15-,17+;;/m0../s1
InChIKeyCMNYRWGTOCLSMQ-WUGUAYAESA-N
XLogP1.16
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,9S)-5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride 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 (1R,9S)-5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride?
The IUPAC name of (1R,9S)-5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride (CID 172896265) is (1R,9S)-5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride.
What is the SMILES notation for (1R,9S)-5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride?
The canonical SMILES for (1R,9S)-5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride is COCCN1CCN(Cc2ccc3n(c2=O)C[C@@H]2CNC[C@H]3C2)CC1.Cl.Cl.
What is the InChIKey of (1R,9S)-5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride?
The InChIKey is CMNYRWGTOCLSMQ-WUGUAYAESA-N. The full InChI is InChI=1S/C19H30N4O2.2ClH/c1-25-9-8-21-4-6-22(7-5-21)14-16-2-3-18-17-10-15(11-20-12-17)13-23(18)19(16)24;;/h2-3,15,17,20H,4-14H2,1H3;2*1H/t15-,17+;;/m0../s1.
What are the key properties of (1R,9S)-5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride?
(1R,9S)-5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride has a molecular weight of 419.40 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride is sourced from PubChem (CID 172896265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).