(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

C23H24N4O3 — CID 133130712

IUPAC(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
SMILESCc1ccc(N2C[C@@]34C=C[C@@H](O3)C(C(=O)N3CCc5[nH]ncc5C3)C4C2=O)cc1C
InChIInChI=1S/C23H24N4O3/c1-13-3-4-16(9-14(13)2)27-12-23-7-5-18(30-23)19(20(23)22(27)29)21(28)26-8-6-17-15(11-26)10-24-25-17/h3-5,7,9-10,18-20H,6,8,11-12H2,1-2H3,(H,24,25)/t18-,19?,20?,23-/m1/s1
InChIKeyAKSAOVNAOFSKJN-LYCVCJOSSA-N
MW404.47 g/mol
LogP1.90
Rot. Bonds2

About (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

(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 (PubChem CID 133130712) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133130712
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name(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
SMILESCc1ccc(N2C[C@@]34C=C[C@@H](O3)C(C(=O)N3CCc5[nH]ncc5C3)C4C2=O)cc1C
InChIInChI=1S/C23H24N4O3/c1-13-3-4-16(9-14(13)2)27-12-23-7-5-18(30-23)19(20(23)22(27)29)21(28)26-8-6-17-15(11-26)10-24-25-17/h3-5,7,9-10,18-20H,6,8,11-12H2,1-2H3,(H,24,25)/t18-,19?,20?,23-/m1/s1
InChIKeyAKSAOVNAOFSKJN-LYCVCJOSSA-N
XLogP1.90
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
(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-(3,4-dimethylphenyl)-N-methyl-N-[(2-methyl-4-pyridinyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 70748253
(1S,7R)-6-(5-oxo-1,4-diazepane-1-carbonyl)-3-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 133120628
(1S,7R)-3-(3,4-dimethylphenyl)-N-methyl-4-oxo-N-(2-pyrazolidin-4-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 133111324
(1R,5R,6R,7S)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 906444
ethyl 4-[(1S,5R,7S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate
CID 154808219
ethyl 4-[(1S,7R)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate
CID 110210937
ethyl 4-[(1R,5R,6S,7R)-3-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate
CID 124577560
(1R,5R,6S,7R)-3-(5-methyl-1,2-oxazol-3-yl)-6-(pyrrolidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 98210897
(1R,5S,6R,7S)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 906938

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(N2C[C@@]34C=C[C@@H](O3)C(C(=O)N3CCc5[nH]ncc5C3)C4C2=O)cc1C.
What is the InChIKey of (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?
The InChIKey is AKSAOVNAOFSKJN-LYCVCJOSSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-13-3-4-16(9-14(13)2)27-12-23-7-5-18(30-23)19(20(23)22(27)29)21(28)26-8-6-17-15(11-26)10-24-25-17/h3-5,7,9-10,18-20H,6,8,11-12H2,1-2H3,(H,24,25)/t18-,19?,20?,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 404.47 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133130712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).