(1R,9S)-5-[[2-methoxyethyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H33N5O2 — CID 172657989

IUPAC(1R,9S)-5-[[2-methoxyethyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOCCN(Cc1c(C)nn(C)c1C)Cc1ccc2n(c1=O)C[C@@H]1CNC[C@H]2C1
InChIInChI=1S/C22H33N5O2/c1-15-20(16(2)25(3)24-15)14-26(7-8-29-4)13-18-5-6-21-19-9-17(10-23-11-19)12-27(21)22(18)28/h5-6,17,19,23H,7-14H2,1-4H3/t17-,19+/m0/s1
InChIKeyUFVHYHMJEIIRAD-PKOBYXMFSA-N
MW399.54 g/mol
LogP1.55
Rot. Bonds7

About (1R,9S)-5-[[2-methoxyethyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-[[2-methoxyethyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172657989) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is (1R,9S)-5-[[2-methoxyethyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-5-[[2-methoxyethyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID172657989
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Name(1R,9S)-5-[[2-methoxyethyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOCCN(Cc1c(C)nn(C)c1C)Cc1ccc2n(c1=O)C[C@@H]1CNC[C@H]2C1
InChIInChI=1S/C22H33N5O2/c1-15-20(16(2)25(3)24-15)14-26(7-8-29-4)13-18-5-6-21-19-9-17(10-23-11-19)12-27(21)22(18)28/h5-6,17,19,23H,7-14H2,1-4H3/t17-,19+/m0/s1
InChIKeyUFVHYHMJEIIRAD-PKOBYXMFSA-N
XLogP1.55
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,9S)-5-[[2-methoxyethyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9S)-5-[[(2-fluorophenyl)methyl-(2-methoxyethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172911349
(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
(1R,9S)-5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172896984
(1R,9S)-N-(2-methoxyethyl)-6-oxo-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride
CID 172910930
(1R,9S)-N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride
CID 172912288
(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-[[(4-methoxy-2-pyridinyl)methyl-methylamino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172897223
(1R,9S)-5-[1-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172662433
(1R,9S)-5-[[furan-2-ylmethyl(2-methylpropyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172668226
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[2-methoxyethyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]ethanone
CID 91842274
(1R,9S)-5-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172670317
(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

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-[[2-methoxyethyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-5-[[2-methoxyethyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172657989) is (1R,9S)-5-[[2-methoxyethyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-5-[[2-methoxyethyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-5-[[2-methoxyethyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COCCN(Cc1c(C)nn(C)c1C)Cc1ccc2n(c1=O)C[C@@H]1CNC[C@H]2C1.
What is the InChIKey of (1R,9S)-5-[[2-methoxyethyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is UFVHYHMJEIIRAD-PKOBYXMFSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-15-20(16(2)25(3)24-15)14-26(7-8-29-4)13-18-5-6-21-19-9-17(10-23-11-19)12-27(21)22(18)28/h5-6,17,19,23H,7-14H2,1-4H3/t17-,19+/m0/s1.
What are the key properties of (1R,9S)-5-[[2-methoxyethyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-5-[[2-methoxyethyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 399.54 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-[[2-methoxyethyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172657989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).