(1R,7S)-3-[4-(2-hydroxyethyl)phenyl]-N-methyl-4-oxo-N-(1H-pyrazol-5-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-(1H-pyrazol-5-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-(1H-pyrazol-5-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 70707121) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is (1R,7S)-3-[4-(2-hydroxyethyl)phenyl]-N-methyl-4-oxo-N-(1H-pyrazol-5-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-(1H-pyrazol-5-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID	70707121
Molecular Formula	C22H24N4O4
Molecular Weight	408.46 g/mol
Exact Mass	408.18
IUPAC Name	(1R,7S)-3-[4-(2-hydroxyethyl)phenyl]-N-methyl-4-oxo-N-(1H-pyrazol-5-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILES	CN(Cc1ccn[nH]1)C(=O)C1C2C(=O)N(c3ccc(CCO)cc3)C[C@@]23C=C[C@@H]1O3
InChI	InChI=1S/C22H24N4O4/c1-25(12-15-7-10-23-24-15)20(28)18-17-6-9-22(30-17)13-26(21(29)19(18)22)16-4-2-14(3-5-16)8-11-27/h2-7,9-10,17-19,27H,8,11-13H2,1H3,(H,23,24)/t17-,18?,19?,22-/m0/s1
InChIKey	CQEPWQRAXIDQIR-HXTDOEILSA-N
XLogP	0.89
TPSA	98.76 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.46
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(1H-pyrazol-5-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-(1H-pyrazol-5-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 70707121) is (1R,7S)-3-[4-(2-hydroxyethyl)phenyl]-N-methyl-4-oxo-N-(1H-pyrazol-5-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-(1H-pyrazol-5-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-(1H-pyrazol-5-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is CN(Cc1ccn[nH]1)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-(1H-pyrazol-5-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The InChIKey is CQEPWQRAXIDQIR-HXTDOEILSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-25(12-15-7-10-23-24-15)20(28)18-17-6-9-22(30-17)13-26(21(29)19(18)22)16-4-2-14(3-5-16)8-11-27/h2-7,9-10,17-19,27H,8,11-13H2,1H3,(H,23,24)/t17-,18?,19?,22-/m0/s1.

What are the key properties of (1R,7S)-3-[4-(2-hydroxyethyl)phenyl]-N-methyl-4-oxo-N-(1H-pyrazol-5-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-(1H-pyrazol-5-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 408.46 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,7S)-3-[4-(2-hydroxyethyl)phenyl]-N-methyl-4-oxo-N-(1H-pyrazol-5-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 70707121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).