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

C21H25N5O4 — CID 171991764

IUPACmethyl 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
SMILESCOC(=O)CN(C)C(=O)[C@H]1[C@@H]2C[C@@H](CN(Cc3ncccn3)C2)c2cccc(=O)n21
InChIInChI=1S/C21H25N5O4/c1-24(13-19(28)30-2)21(29)20-15-9-14(16-5-3-6-18(27)26(16)20)10-25(11-15)12-17-22-7-4-8-23-17/h3-8,14-15,20H,9-13H2,1-2H3/t14-,15+,20+/m0/s1
InChIKeyHVDVJUWRNHJHAP-BXTJHSDWSA-N
MW411.46 g/mol
LogP0.43
Rot. Bonds5

About 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

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 (PubChem CID 171991764) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID171991764
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Namemethyl 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
SMILESCOC(=O)CN(C)C(=O)[C@H]1[C@@H]2C[C@@H](CN(Cc3ncccn3)C2)c2cccc(=O)n21
InChIInChI=1S/C21H25N5O4/c1-24(13-19(28)30-2)21(29)20-15-9-14(16-5-3-6-18(27)26(16)20)10-25(11-15)12-17-22-7-4-8-23-17/h3-8,14-15,20H,9-13H2,1-2H3/t14-,15+,20+/m0/s1
InChIKeyHVDVJUWRNHJHAP-BXTJHSDWSA-N
XLogP0.43
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CN(C)C(=O)[C@H]1[C@@H]2C[C@@H](CN(Cc3ncccn3)C2)c2cccc(=O)n21.
What is the InChIKey of 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?
The InChIKey is HVDVJUWRNHJHAP-BXTJHSDWSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-24(13-19(28)30-2)21(29)20-15-9-14(16-5-3-6-18(27)26(16)20)10-25(11-15)12-17-22-7-4-8-23-17/h3-8,14-15,20H,9-13H2,1-2H3/t14-,15+,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 411.46 g/mol, XLogP of 0.43, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171991764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).