(1R,8R,9S)-11-[(E)-3-(furan-2-yl)prop-2-enyl]-6-oxo-N-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide

C23H25N5O3 — CID 171908143

IUPAC(1R,8R,9S)-11-[(E)-3-(furan-2-yl)prop-2-enyl]-6-oxo-N-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
SMILESO=C(NCc1ccn[nH]1)[C@H]1[C@H]2C[C@H](CN(C/C=C/c3ccco3)C2)c2cccc(=O)n21
InChIInChI=1S/C23H25N5O3/c29-21-7-1-6-20-16-12-17(15-27(14-16)10-2-4-19-5-3-11-31-19)22(28(20)21)23(30)24-13-18-8-9-25-26-18/h1-9,11,16-17,22H,10,12-15H2,(H,24,30)(H,25,26)/b4-2+/t16-,17+,22-/m1/s1
InChIKeyVLCNAILPWRMCCM-YVUVJSGESA-N
MW419.49 g/mol
LogP2.15
Rot. Bonds6

About (1R,8R,9S)-11-[(E)-3-(furan-2-yl)prop-2-enyl]-6-oxo-N-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide

(1R,8R,9S)-11-[(E)-3-(furan-2-yl)prop-2-enyl]-6-oxo-N-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide (PubChem CID 171908143) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is (1R,8R,9S)-11-[(E)-3-(furan-2-yl)prop-2-enyl]-6-oxo-N-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide.

Molecular Properties

Compound Name(1R,8R,9S)-11-[(E)-3-(furan-2-yl)prop-2-enyl]-6-oxo-N-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
PubChem CID171908143
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name(1R,8R,9S)-11-[(E)-3-(furan-2-yl)prop-2-enyl]-6-oxo-N-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
SMILESO=C(NCc1ccn[nH]1)[C@H]1[C@H]2C[C@H](CN(C/C=C/c3ccco3)C2)c2cccc(=O)n21
InChIInChI=1S/C23H25N5O3/c29-21-7-1-6-20-16-12-17(15-27(14-16)10-2-4-19-5-3-11-31-19)22(28(20)21)23(30)24-13-18-8-9-25-26-18/h1-9,11,16-17,22H,10,12-15H2,(H,24,30)(H,25,26)/b4-2+/t16-,17+,22-/m1/s1
InChIKeyVLCNAILPWRMCCM-YVUVJSGESA-N
XLogP2.15
TPSA96.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,8R,9S)-11-[(E)-3-(furan-2-yl)prop-2-enyl]-6-oxo-N-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide 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,8R,9S)-N-[3-(furan-2-yl)propyl]-6-oxo-11-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171915801
(1R,8R,9S)-11-(furan-2-ylmethyl)-N-[3-(1H-imidazol-2-yl)propyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171909531
(1R,8R,9S)-11-(furan-2-ylmethyl)-N-[(3-methylthiophen-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171908245
(1R,8R,9S)-N-[(3-ethylimidazol-4-yl)methyl]-11-(furan-2-ylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171909275
(1R,8R,9S)-N-[2-(furan-2-yl)ethyl]-6-oxo-11-(pyrimidin-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171909020
(1R,8R,9S)-11-(furan-2-ylmethyl)-N-[2-(4-methyltriazol-1-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171914394
(1R,8R,9S)-11-(furan-2-ylmethyl)-N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171909843
(1R,8R,9S)-11-(furan-3-carbonyl)-6-oxo-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171915065
(1S,8R,9R)-6-oxo-11-pyrazin-2-yl-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171992117
(1S,8R,9R)-11-(5-methyl-1,2,4-oxadiazol-3-yl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171992191
(1R,8R,9S)-11-acetyl-N-[2-(1H-imidazol-5-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid
CID 171708893
1-methyl-5-oxo-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-3-carboxamide
CID 61218006

Frequently Asked Questions

What is the IUPAC name of (1R,8R,9S)-11-[(E)-3-(furan-2-yl)prop-2-enyl]-6-oxo-N-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide?
The IUPAC name of (1R,8R,9S)-11-[(E)-3-(furan-2-yl)prop-2-enyl]-6-oxo-N-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide (CID 171908143) is (1R,8R,9S)-11-[(E)-3-(furan-2-yl)prop-2-enyl]-6-oxo-N-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide.
What is the SMILES notation for (1R,8R,9S)-11-[(E)-3-(furan-2-yl)prop-2-enyl]-6-oxo-N-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide?
The canonical SMILES for (1R,8R,9S)-11-[(E)-3-(furan-2-yl)prop-2-enyl]-6-oxo-N-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide is O=C(NCc1ccn[nH]1)[C@H]1[C@H]2C[C@H](CN(C/C=C/c3ccco3)C2)c2cccc(=O)n21.
What is the InChIKey of (1R,8R,9S)-11-[(E)-3-(furan-2-yl)prop-2-enyl]-6-oxo-N-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide?
The InChIKey is VLCNAILPWRMCCM-YVUVJSGESA-N. The full InChI is InChI=1S/C23H25N5O3/c29-21-7-1-6-20-16-12-17(15-27(14-16)10-2-4-19-5-3-11-31-19)22(28(20)21)23(30)24-13-18-8-9-25-26-18/h1-9,11,16-17,22H,10,12-15H2,(H,24,30)(H,25,26)/b4-2+/t16-,17+,22-/m1/s1.
What are the key properties of (1R,8R,9S)-11-[(E)-3-(furan-2-yl)prop-2-enyl]-6-oxo-N-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide?
(1R,8R,9S)-11-[(E)-3-(furan-2-yl)prop-2-enyl]-6-oxo-N-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide has a molecular weight of 419.49 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9S)-11-[(E)-3-(furan-2-yl)prop-2-enyl]-6-oxo-N-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide is sourced from PubChem (CID 171908143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).