(1S,7R)-3-[2-(4-methylphenyl)ethyl]-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

C24H26N4O3 — CID 133114641

IUPAC(1S,7R)-3-[2-(4-methylphenyl)ethyl]-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
SMILESCc1ccc(CCN2C[C@@]34C=C[C@@H](O3)C(C(=O)N3CCc5[nH]ncc5C3)C4C2=O)cc1
InChIInChI=1S/C24H26N4O3/c1-15-2-4-16(5-3-15)7-10-28-14-24-9-6-19(31-24)20(21(24)23(28)30)22(29)27-11-8-18-17(13-27)12-25-26-18/h2-6,9,12,19-21H,7-8,10-11,13-14H2,1H3,(H,25,26)/t19-,20?,21?,24-/m1/s1
InChIKeyAGKFGJLCQVLCQC-UXVTZTSVSA-N
MW418.50 g/mol
LogP1.63
Rot. Bonds4

About (1S,7R)-3-[2-(4-methylphenyl)ethyl]-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

(1S,7R)-3-[2-(4-methylphenyl)ethyl]-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (PubChem CID 133114641) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is (1S,7R)-3-[2-(4-methylphenyl)ethyl]-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.

Molecular Properties

Compound Name(1S,7R)-3-[2-(4-methylphenyl)ethyl]-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
PubChem CID133114641
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name(1S,7R)-3-[2-(4-methylphenyl)ethyl]-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
SMILESCc1ccc(CCN2C[C@@]34C=C[C@@H](O3)C(C(=O)N3CCc5[nH]ncc5C3)C4C2=O)cc1
InChIInChI=1S/C24H26N4O3/c1-15-2-4-16(5-3-15)7-10-28-14-24-9-6-19(31-24)20(21(24)23(28)30)22(29)27-11-8-18-17(13-27)12-25-26-18/h2-6,9,12,19-21H,7-8,10-11,13-14H2,1H3,(H,25,26)/t19-,20?,21?,24-/m1/s1
InChIKeyAGKFGJLCQVLCQC-UXVTZTSVSA-N
XLogP1.63
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,7R)-3-[2-(4-methylphenyl)ethyl]-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,7S)-3-(2-ethoxyethyl)-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 70751602
(1R,7S)-3-pentan-3-yl-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 70724984
(1S,7R)-3-(3,4-dimethylphenyl)-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 133130712
(1S,7R)-6-(azetidine-1-carbonyl)-3-(2-pyridin-4-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 133137755
(1R,7S)-N-methyl-3-[2-(4-methylphenyl)ethyl]-N-[(1-methylpyrazol-4-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 70785252
(1S,7R)-3-[(3,4-dimethylphenyl)methyl]-6-(4-methyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 133113417
(1S,7R)-3-[(2,5-dimethylphenyl)methyl]-6-(3-oxopiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 133110617
(1R,7S)-3-[(3-methylphenyl)methyl]-6-(5-oxo-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 70745943
propan-2-yl (1S,5S,6R,7R)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 7083121
propan-2-yl (1R,5S,6R,7R)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23350456
(1R,7S)-6-(azetidine-1-carbonyl)-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 70725174
(1S,7R)-3-[(3,4-dimethylphenyl)methyl]-6-(4-ethyl-3-oxopiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 133118728

Frequently Asked Questions

What is the IUPAC name of (1S,7R)-3-[2-(4-methylphenyl)ethyl]-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The IUPAC name of (1S,7R)-3-[2-(4-methylphenyl)ethyl]-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (CID 133114641) is (1S,7R)-3-[2-(4-methylphenyl)ethyl]-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.
What is the SMILES notation for (1S,7R)-3-[2-(4-methylphenyl)ethyl]-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The canonical SMILES for (1S,7R)-3-[2-(4-methylphenyl)ethyl]-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is Cc1ccc(CCN2C[C@@]34C=C[C@@H](O3)C(C(=O)N3CCc5[nH]ncc5C3)C4C2=O)cc1.
What is the InChIKey of (1S,7R)-3-[2-(4-methylphenyl)ethyl]-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The InChIKey is AGKFGJLCQVLCQC-UXVTZTSVSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-15-2-4-16(5-3-15)7-10-28-14-24-9-6-19(31-24)20(21(24)23(28)30)22(29)27-11-8-18-17(13-27)12-25-26-18/h2-6,9,12,19-21H,7-8,10-11,13-14H2,1H3,(H,25,26)/t19-,20?,21?,24-/m1/s1.
What are the key properties of (1S,7R)-3-[2-(4-methylphenyl)ethyl]-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
(1S,7R)-3-[2-(4-methylphenyl)ethyl]-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one has a molecular weight of 418.50 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-3-[2-(4-methylphenyl)ethyl]-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is sourced from PubChem (CID 133114641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).