11-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride

C18H25Cl2N5O — CID 171153274

IUPAC11-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
SMILESCl.Cl.O=c1cccc2n1CC1CC2CN(Cc2cc3n(n2)CCNC3)C1
InChIInChI=1S/C18H23N5O.2ClH/c24-18-3-1-2-17-14-6-13(10-22(17)18)9-21(11-14)12-15-7-16-8-19-4-5-23(16)20-15;;/h1-3,7,13-14,19H,4-6,8-12H2;2*1H
InChIKeyVVBSVTBSQMMJEM-UHFFFAOYSA-N
MW398.34 g/mol
LogP1.61
Rot. Bonds2

About 11-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride

11-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride (PubChem CID 171153274) has the molecular formula C18H25Cl2N5O and a molecular weight of 398.34 g/mol. Its IUPAC name is 11-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride.

Molecular Properties

Compound Name11-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
PubChem CID171153274
Molecular FormulaC18H25Cl2N5O
Molecular Weight398.34 g/mol
Exact Mass397.14
IUPAC Name11-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
SMILESCl.Cl.O=c1cccc2n1CC1CC2CN(Cc2cc3n(n2)CCNC3)C1
InChIInChI=1S/C18H23N5O.2ClH/c24-18-3-1-2-17-14-6-13(10-22(17)18)9-21(11-14)12-15-7-16-8-19-4-5-23(16)20-15;;/h1-3,7,13-14,19H,4-6,8-12H2;2*1H
InChIKeyVVBSVTBSQMMJEM-UHFFFAOYSA-N
XLogP1.61
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride with MolForge

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Related Compounds

(1S,9R)-11-[3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 70726867
11-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171157233
2-methyl-7-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 171153072
(1S,5R)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one
CID 71692401
(1S,9S)-11-[[4-(diethylamino)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98117834
11-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163087170
(1S,9S)-11-[(4-bromophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98117841
(1R,9S)-11-[(4-ethylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 23911018
(1S,9S)-11-(naphthalen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98117828
2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid
CID 98202622
11-[(4-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 2857346
(1S,9R)-11-[(2-chloro-6-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 1353805

Frequently Asked Questions

What is the IUPAC name of 11-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride?
The IUPAC name of 11-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride (CID 171153274) is 11-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride.
What is the SMILES notation for 11-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride?
The canonical SMILES for 11-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride is Cl.Cl.O=c1cccc2n1CC1CC2CN(Cc2cc3n(n2)CCNC3)C1.
What is the InChIKey of 11-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride?
The InChIKey is VVBSVTBSQMMJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O.2ClH/c24-18-3-1-2-17-14-6-13(10-22(17)18)9-21(11-14)12-15-7-16-8-19-4-5-23(16)20-15;;/h1-3,7,13-14,19H,4-6,8-12H2;2*1H.
What are the key properties of 11-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride?
11-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride has a molecular weight of 398.34 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 11-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride is sourced from PubChem (CID 171153274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).