(1R,8R,9S)-11-[(2-amino-3-pyridinyl)methyl]-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C20H27N5O — CID 169416355

IUPAC(1R,8R,9S)-11-[(2-amino-3-pyridinyl)methyl]-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCN(C)C[C@H]1[C@H]2C[C@H](CN(Cc3cccnc3N)C2)c2cccc(=O)n21
InChIInChI=1S/C20H27N5O/c1-23(2)13-18-16-9-15(17-6-3-7-19(26)25(17)18)11-24(12-16)10-14-5-4-8-22-20(14)21/h3-8,15-16,18H,9-13H2,1-2H3,(H2,21,22)/t15-,16+,18+/m1/s1
InChIKeyAFASOZVNGOJKMB-RYRKJORJSA-N
MW353.47 g/mol
LogP1.55
Rot. Bonds4

About (1R,8R,9S)-11-[(2-amino-3-pyridinyl)methyl]-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,8R,9S)-11-[(2-amino-3-pyridinyl)methyl]-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 169416355) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is (1R,8R,9S)-11-[(2-amino-3-pyridinyl)methyl]-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,8R,9S)-11-[(2-amino-3-pyridinyl)methyl]-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID169416355
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name(1R,8R,9S)-11-[(2-amino-3-pyridinyl)methyl]-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCN(C)C[C@H]1[C@H]2C[C@H](CN(Cc3cccnc3N)C2)c2cccc(=O)n21
InChIInChI=1S/C20H27N5O/c1-23(2)13-18-16-9-15(17-6-3-7-19(26)25(17)18)11-24(12-16)10-14-5-4-8-22-20(14)21/h3-8,15-16,18H,9-13H2,1-2H3,(H2,21,22)/t15-,16+,18+/m1/s1
InChIKeyAFASOZVNGOJKMB-RYRKJORJSA-N
XLogP1.55
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,8R,9S)-11-[(2-amino-3-pyridinyl)methyl]-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,8R,9S)-11-[(5-chloro-2-pyridinyl)methyl]-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 169411919
(1R,8S,9S)-11-[(1-methylpyrrolo[2,3-b]pyridin-3-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164688574
acetic acid;(1R,8R,9S)-11-[(2R)-2-amino-2-phenylacetyl]-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171339663
(1R,8S,9S)-11-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164695471
(1R,8R,9S)-8-[(dimethylamino)methyl]-11-(1-phenylpiperidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;formic acid
CID 171340087
methyl 2-[methyl-[(1S,8R,9R)-6-oxo-11-(pyrimidin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carbonyl]amino]acetate
CID 171991764
3-[(3,4,5-trimethylpiperazin-1-yl)methyl]pyridin-2-amine
CID 114539469
N,N-dimethyl-3-[(1R,8S,9S)-6-oxo-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propane-1-sulfonamide
CID 164688597
2-[(1R,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridine-3-carbonitrile
CID 164691733
(1R,8S,9S)-11-(cyclobutanecarbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163314356
(1R,8S,9S)-11-(2-amino-1,3-thiazole-5-carbonyl)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163314753
3-(pyrrolidin-1-ylmethyl)pyridin-2-amine
CID 62470567

Frequently Asked Questions

What is the IUPAC name of (1R,8R,9S)-11-[(2-amino-3-pyridinyl)methyl]-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,8R,9S)-11-[(2-amino-3-pyridinyl)methyl]-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 169416355) is (1R,8R,9S)-11-[(2-amino-3-pyridinyl)methyl]-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,8R,9S)-11-[(2-amino-3-pyridinyl)methyl]-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,8R,9S)-11-[(2-amino-3-pyridinyl)methyl]-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CN(C)C[C@H]1[C@H]2C[C@H](CN(Cc3cccnc3N)C2)c2cccc(=O)n21.
What is the InChIKey of (1R,8R,9S)-11-[(2-amino-3-pyridinyl)methyl]-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is AFASOZVNGOJKMB-RYRKJORJSA-N. The full InChI is InChI=1S/C20H27N5O/c1-23(2)13-18-16-9-15(17-6-3-7-19(26)25(17)18)11-24(12-16)10-14-5-4-8-22-20(14)21/h3-8,15-16,18H,9-13H2,1-2H3,(H2,21,22)/t15-,16+,18+/m1/s1.
What are the key properties of (1R,8R,9S)-11-[(2-amino-3-pyridinyl)methyl]-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,8R,9S)-11-[(2-amino-3-pyridinyl)methyl]-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 353.47 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9S)-11-[(2-amino-3-pyridinyl)methyl]-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 169416355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).