(1R,9S)-5-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]-11-(5-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H27N7O2 — CID 176503707

IUPAC(1R,9S)-5-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]-11-(5-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1cnc(N2C[C@@H]3C[C@H](C2)c2ccc(CN(C)Cc4ncc[nH]4)c(=O)n2C3)nc1
InChIInChI=1S/C22H27N7O2/c1-27(14-20-23-5-6-24-20)12-16-3-4-19-17-7-15(11-29(19)21(16)30)10-28(13-17)22-25-8-18(31-2)9-26-22/h3-6,8-9,15,17H,7,10-14H2,1-2H3,(H,23,24)/t15-,17+/m0/s1
InChIKeyUDYASTXIAGYFQO-DOTOQJQBSA-N
MW421.51 g/mol
LogP1.63
Rot. Bonds6

About (1R,9S)-5-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]-11-(5-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]-11-(5-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 176503707) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is (1R,9S)-5-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]-11-(5-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-5-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]-11-(5-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID176503707
Molecular FormulaC22H27N7O2
Molecular Weight421.51 g/mol
Exact Mass421.22
IUPAC Name(1R,9S)-5-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]-11-(5-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1cnc(N2C[C@@H]3C[C@H](C2)c2ccc(CN(C)Cc4ncc[nH]4)c(=O)n2C3)nc1
InChIInChI=1S/C22H27N7O2/c1-27(14-20-23-5-6-24-20)12-16-3-4-19-17-7-15(11-29(19)21(16)30)10-28(13-17)22-25-8-18(31-2)9-26-22/h3-6,8-9,15,17H,7,10-14H2,1-2H3,(H,23,24)/t15-,17+/m0/s1
InChIKeyUDYASTXIAGYFQO-DOTOQJQBSA-N
XLogP1.63
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]-11-(5-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-5-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]-11-(5-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 176503707) is (1R,9S)-5-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]-11-(5-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-5-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]-11-(5-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-5-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]-11-(5-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1cnc(N2C[C@@H]3C[C@H](C2)c2ccc(CN(C)Cc4ncc[nH]4)c(=O)n2C3)nc1.
What is the InChIKey of (1R,9S)-5-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]-11-(5-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is UDYASTXIAGYFQO-DOTOQJQBSA-N. The full InChI is InChI=1S/C22H27N7O2/c1-27(14-20-23-5-6-24-20)12-16-3-4-19-17-7-15(11-29(19)21(16)30)10-28(13-17)22-25-8-18(31-2)9-26-22/h3-6,8-9,15,17H,7,10-14H2,1-2H3,(H,23,24)/t15-,17+/m0/s1.
What are the key properties of (1R,9S)-5-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]-11-(5-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-5-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]-11-(5-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 421.51 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]-11-(5-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 176503707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).