1-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-N,N-dimethylmethanamine;dihydrochloride

C22H33Cl2N3 — CID 70622750

IUPAC1-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-N,N-dimethylmethanamine;dihydrochloride
SMILESCC[C@]12CCCN3CCc4c(n(c5ccccc45)C(CN(C)C)C1)[C@@H]32.Cl.Cl
InChIInChI=1S/C22H31N3.2ClH/c1-4-22-11-7-12-24-13-10-18-17-8-5-6-9-19(17)25(20(18)21(22)24)16(14-22)15-23(2)3;;/h5-6,8-9,16,21H,4,7,10-15H2,1-3H3;2*1H/t16?,21-,22+;;/m1../s1
InChIKeyGDOBVMRWLFGPDI-VJCSNEGLSA-N
MW410.43 g/mol
LogP5.08
Rot. Bonds3

About 1-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-N,N-dimethylmethanamine;dihydrochloride

1-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-N,N-dimethylmethanamine;dihydrochloride (PubChem CID 70622750) has the molecular formula C22H33Cl2N3 and a molecular weight of 410.43 g/mol. Its IUPAC name is 1-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-N,N-dimethylmethanamine;dihydrochloride.

Molecular Properties

Compound Name1-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-N,N-dimethylmethanamine;dihydrochloride
PubChem CID70622750
Molecular FormulaC22H33Cl2N3
Molecular Weight410.43 g/mol
Exact Mass409.21
IUPAC Name1-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-N,N-dimethylmethanamine;dihydrochloride
SMILESCC[C@]12CCCN3CCc4c(n(c5ccccc45)C(CN(C)C)C1)[C@@H]32.Cl.Cl
InChIInChI=1S/C22H31N3.2ClH/c1-4-22-11-7-12-24-13-10-18-17-8-5-6-9-19(17)25(20(18)21(22)24)16(14-22)15-23(2)3;;/h5-6,8-9,16,21H,4,7,10-15H2,1-3H3;2*1H/t16?,21-,22+;;/m1../s1
InChIKeyGDOBVMRWLFGPDI-VJCSNEGLSA-N
XLogP5.08
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.43
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-N,N-dimethylmethanamine;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-N,N-dimethylmethanamine;dihydrochloride?
The IUPAC name of 1-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-N,N-dimethylmethanamine;dihydrochloride (CID 70622750) is 1-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-N,N-dimethylmethanamine;dihydrochloride.
What is the SMILES notation for 1-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-N,N-dimethylmethanamine;dihydrochloride?
The canonical SMILES for 1-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-N,N-dimethylmethanamine;dihydrochloride is CC[C@]12CCCN3CCc4c(n(c5ccccc45)C(CN(C)C)C1)[C@@H]32.Cl.Cl.
What is the InChIKey of 1-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-N,N-dimethylmethanamine;dihydrochloride?
The InChIKey is GDOBVMRWLFGPDI-VJCSNEGLSA-N. The full InChI is InChI=1S/C22H31N3.2ClH/c1-4-22-11-7-12-24-13-10-18-17-8-5-6-9-19(17)25(20(18)21(22)24)16(14-22)15-23(2)3;;/h5-6,8-9,16,21H,4,7,10-15H2,1-3H3;2*1H/t16?,21-,22+;;/m1../s1.
What are the key properties of 1-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-N,N-dimethylmethanamine;dihydrochloride?
1-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-N,N-dimethylmethanamine;dihydrochloride has a molecular weight of 410.43 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-N,N-dimethylmethanamine;dihydrochloride is sourced from PubChem (CID 70622750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).