(1R,7S)-N-methyl-4-oxo-3-(2-pyridin-4-ylethyl)-N-(pyrimidin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

About (1R,7S)-N-methyl-4-oxo-3-(2-pyridin-4-ylethyl)-N-(pyrimidin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

(1R,7S)-N-methyl-4-oxo-3-(2-pyridin-4-ylethyl)-N-(pyrimidin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 70704937) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is (1R,7S)-N-methyl-4-oxo-3-(2-pyridin-4-ylethyl)-N-(pyrimidin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name	(1R,7S)-N-methyl-4-oxo-3-(2-pyridin-4-ylethyl)-N-(pyrimidin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID	70704937
Molecular Formula	C22H23N5O3
Molecular Weight	405.46 g/mol
Exact Mass	405.18
IUPAC Name	(1R,7S)-N-methyl-4-oxo-3-(2-pyridin-4-ylethyl)-N-(pyrimidin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILES	CN(Cc1ccncn1)C(=O)C1C2C(=O)N(CCc3ccncc3)C[C@@]23C=C[C@@H]1O3
InChI	InChI=1S/C22H23N5O3/c1-26(12-16-5-10-24-14-25-16)20(28)18-17-2-7-22(30-17)13-27(21(29)19(18)22)11-6-15-3-8-23-9-4-15/h2-5,7-10,14,17-19H,6,11-13H2,1H3/t17-,18?,19?,22-/m0/s1
InChIKey	JAUAHGYVWXQBHM-HXTDOEILSA-N
XLogP	0.85
TPSA	88.52 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.46
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,7S)-N-methyl-4-oxo-3-(2-pyridin-4-ylethyl)-N-(pyrimidin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The IUPAC name of (1R,7S)-N-methyl-4-oxo-3-(2-pyridin-4-ylethyl)-N-(pyrimidin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 70704937) is (1R,7S)-N-methyl-4-oxo-3-(2-pyridin-4-ylethyl)-N-(pyrimidin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

What is the SMILES notation for (1R,7S)-N-methyl-4-oxo-3-(2-pyridin-4-ylethyl)-N-(pyrimidin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The canonical SMILES for (1R,7S)-N-methyl-4-oxo-3-(2-pyridin-4-ylethyl)-N-(pyrimidin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is CN(Cc1ccncn1)C(=O)C1C2C(=O)N(CCc3ccncc3)C[C@@]23C=C[C@@H]1O3.

What is the InChIKey of (1R,7S)-N-methyl-4-oxo-3-(2-pyridin-4-ylethyl)-N-(pyrimidin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The InChIKey is JAUAHGYVWXQBHM-HXTDOEILSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-26(12-16-5-10-24-14-25-16)20(28)18-17-2-7-22(30-17)13-27(21(29)19(18)22)11-6-15-3-8-23-9-4-15/h2-5,7-10,14,17-19H,6,11-13H2,1H3/t17-,18?,19?,22-/m0/s1.

What are the key properties of (1R,7S)-N-methyl-4-oxo-3-(2-pyridin-4-ylethyl)-N-(pyrimidin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

(1R,7S)-N-methyl-4-oxo-3-(2-pyridin-4-ylethyl)-N-(pyrimidin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 405.46 g/mol, XLogP of 0.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,7S)-N-methyl-4-oxo-3-(2-pyridin-4-ylethyl)-N-(pyrimidin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 70704937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).