(1R,9S)-5-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride

C22H37Cl2N5O — CID 172897202

IUPAC(1R,9S)-5-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
SMILESCN1CCN(C)C2(CCN(Cc3ccc4n(c3=O)C[C@@H]3CNC[C@H]4C3)CC2)C1.Cl.Cl
InChIInChI=1S/C22H35N5O.2ClH/c1-24-9-10-25(2)22(16-24)5-7-26(8-6-22)15-18-3-4-20-19-11-17(12-23-13-19)14-27(20)21(18)28;;/h3-4,17,19,23H,5-16H2,1-2H3;2*1H/t17-,19+;;/m0../s1
InChIKeyPLEWERLCIBZKFT-UKWJXJBFSA-N
MW458.48 g/mol
LogP1.61
Rot. Bonds2

About (1R,9S)-5-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride

(1R,9S)-5-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride (PubChem CID 172897202) has the molecular formula C22H37Cl2N5O and a molecular weight of 458.48 g/mol. Its IUPAC name is (1R,9S)-5-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride.

Molecular Properties

Compound Name(1R,9S)-5-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
PubChem CID172897202
Molecular FormulaC22H37Cl2N5O
Molecular Weight458.48 g/mol
Exact Mass457.24
IUPAC Name(1R,9S)-5-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
SMILESCN1CCN(C)C2(CCN(Cc3ccc4n(c3=O)C[C@@H]3CNC[C@H]4C3)CC2)C1.Cl.Cl
InChIInChI=1S/C22H35N5O.2ClH/c1-24-9-10-25(2)22(16-24)5-7-26(8-6-22)15-18-3-4-20-19-11-17(12-23-13-19)14-27(20)21(18)28;;/h3-4,17,19,23H,5-16H2,1-2H3;2*1H/t17-,19+;;/m0../s1
InChIKeyPLEWERLCIBZKFT-UKWJXJBFSA-N
XLogP1.61
TPSA43.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,9S)-5-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride?
The IUPAC name of (1R,9S)-5-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride (CID 172897202) is (1R,9S)-5-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-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-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride?
The canonical SMILES for (1R,9S)-5-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride is CN1CCN(C)C2(CCN(Cc3ccc4n(c3=O)C[C@@H]3CNC[C@H]4C3)CC2)C1.Cl.Cl.
What is the InChIKey of (1R,9S)-5-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride?
The InChIKey is PLEWERLCIBZKFT-UKWJXJBFSA-N. The full InChI is InChI=1S/C22H35N5O.2ClH/c1-24-9-10-25(2)22(16-24)5-7-26(8-6-22)15-18-3-4-20-19-11-17(12-23-13-19)14-27(20)21(18)28;;/h3-4,17,19,23H,5-16H2,1-2H3;2*1H/t17-,19+;;/m0../s1.
What are the key properties of (1R,9S)-5-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride?
(1R,9S)-5-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride has a molecular weight of 458.48 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride is sourced from PubChem (CID 172897202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).