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

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

(1R,7S)-3-[4-(2-hydroxyethyl)phenyl]-N-methyl-4-oxo-N-(pyrimidin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 70761905) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is (1R,7S)-3-[4-(2-hydroxyethyl)phenyl]-N-methyl-4-oxo-N-(pyrimidin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name	(1R,7S)-3-[4-(2-hydroxyethyl)phenyl]-N-methyl-4-oxo-N-(pyrimidin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID	70761905
Molecular Formula	C23H24N4O4
Molecular Weight	420.47 g/mol
Exact Mass	420.18
IUPAC Name	(1R,7S)-3-[4-(2-hydroxyethyl)phenyl]-N-methyl-4-oxo-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(c3ccc(CCO)cc3)C[C@@]23C=C[C@@H]1O3
InChI	InChI=1S/C23H24N4O4/c1-26(12-16-7-10-24-14-25-16)21(29)19-18-6-9-23(31-18)13-27(22(30)20(19)23)17-4-2-15(3-5-17)8-11-28/h2-7,9-10,14,18-20,28H,8,11-13H2,1H3/t18-,19?,20?,23-/m0/s1
InChIKey	DATRFQSHVNWEHG-VKDVSPNTSA-N
XLogP	0.96
TPSA	95.86 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.47
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	1
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)-3-[4-(2-hydroxyethyl)phenyl]-N-methyl-4-oxo-N-(pyrimidin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The IUPAC name of (1R,7S)-3-[4-(2-hydroxyethyl)phenyl]-N-methyl-4-oxo-N-(pyrimidin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 70761905) is (1R,7S)-3-[4-(2-hydroxyethyl)phenyl]-N-methyl-4-oxo-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)-3-[4-(2-hydroxyethyl)phenyl]-N-methyl-4-oxo-N-(pyrimidin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The canonical SMILES for (1R,7S)-3-[4-(2-hydroxyethyl)phenyl]-N-methyl-4-oxo-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(c3ccc(CCO)cc3)C[C@@]23C=C[C@@H]1O3.

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

The InChIKey is DATRFQSHVNWEHG-VKDVSPNTSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-26(12-16-7-10-24-14-25-16)21(29)19-18-6-9-23(31-18)13-27(22(30)20(19)23)17-4-2-15(3-5-17)8-11-28/h2-7,9-10,14,18-20,28H,8,11-13H2,1H3/t18-,19?,20?,23-/m0/s1.

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

(1R,7S)-3-[4-(2-hydroxyethyl)phenyl]-N-methyl-4-oxo-N-(pyrimidin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 420.47 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,7S)-3-[4-(2-hydroxyethyl)phenyl]-N-methyl-4-oxo-N-(pyrimidin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 70761905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).