(1R,9S)-5-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride

C23H30Cl2N6O — CID 172897473

IUPAC(1R,9S)-5-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
SMILESCl.Cl.O=c1c(CN2CCC(c3nnc4ccccn34)CC2)ccc2n1C[C@@H]1CNC[C@H]2C1
InChIInChI=1S/C23H28N6O.2ClH/c30-23-18(4-5-20-19-11-16(12-24-13-19)14-29(20)23)15-27-9-6-17(7-10-27)22-26-25-21-3-1-2-8-28(21)22;;/h1-5,8,16-17,19,24H,6-7,9-15H2;2*1H/t16-,19+;;/m0../s1
InChIKeyMPFPATXACTZDNT-PAYWWEEGSA-N
MW477.44 g/mol
LogP2.82
Rot. Bonds3

About (1R,9S)-5-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride

(1R,9S)-5-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride (PubChem CID 172897473) has the molecular formula C23H30Cl2N6O and a molecular weight of 477.44 g/mol. Its IUPAC name is (1R,9S)-5-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-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-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
PubChem CID172897473
Molecular FormulaC23H30Cl2N6O
Molecular Weight477.44 g/mol
Exact Mass476.19
IUPAC Name(1R,9S)-5-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
SMILESCl.Cl.O=c1c(CN2CCC(c3nnc4ccccn34)CC2)ccc2n1C[C@@H]1CNC[C@H]2C1
InChIInChI=1S/C23H28N6O.2ClH/c30-23-18(4-5-20-19-11-16(12-24-13-19)14-29(20)23)15-27-9-6-17(7-10-27)22-26-25-21-3-1-2-8-28(21)22;;/h1-5,8,16-17,19,24H,6-7,9-15H2;2*1H/t16-,19+;;/m0../s1
InChIKeyMPFPATXACTZDNT-PAYWWEEGSA-N
XLogP2.82
TPSA67.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,9S)-5-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride with MolForge

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Related Compounds

(1R,9S)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172896304
N-benzyl-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl]piperidine-4-carboxamide;dihydrochloride
CID 172911962
(1R,9S)-5-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172659795
(1R,9S)-5-[[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172897137
(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
(1R,9S)-5-[[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172896597
3-[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 86915583
[4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]phenyl]methanol
CID 110009006
(1R,9S)-11-(imidazo[1,2-a]pyridin-2-ylmethyl)-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172670629
3-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride
CID 172913258
2-methyl-5-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-1,3,4-oxadiazole
CID 86909036
7-ethyl-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]chromen-2-one
CID 86908994

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-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-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride (CID 172897473) is (1R,9S)-5-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-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-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-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-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride is Cl.Cl.O=c1c(CN2CCC(c3nnc4ccccn34)CC2)ccc2n1C[C@@H]1CNC[C@H]2C1.
What is the InChIKey of (1R,9S)-5-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride?
The InChIKey is MPFPATXACTZDNT-PAYWWEEGSA-N. The full InChI is InChI=1S/C23H28N6O.2ClH/c30-23-18(4-5-20-19-11-16(12-24-13-19)14-29(20)23)15-27-9-6-17(7-10-27)22-26-25-21-3-1-2-8-28(21)22;;/h1-5,8,16-17,19,24H,6-7,9-15H2;2*1H/t16-,19+;;/m0../s1.
What are the key properties of (1R,9S)-5-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride?
(1R,9S)-5-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride has a molecular weight of 477.44 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride is sourced from PubChem (CID 172897473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).