(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

C23H27N5O3 — CID 171909531

IUPAC(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
SMILESO=C(NCCCc1ncc[nH]1)[C@H]1[C@H]2C[C@H](CN(Cc3ccco3)C2)c2cccc(=O)n21
InChIInChI=1S/C23H27N5O3/c29-21-7-1-5-19-16-12-17(14-27(13-16)15-18-4-3-11-31-18)22(28(19)21)23(30)26-8-2-6-20-24-9-10-25-20/h1,3-5,7,9-11,16-17,22H,2,6,8,12-15H2,(H,24,25)(H,26,30)/t16-,17+,22-/m1/s1
InChIKeyVMYNUAUTQAPSMG-HYFFOGBASA-N
MW421.50 g/mol
LogP2.07
Rot. Bonds7

About (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

(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 (PubChem CID 171909531) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171909531
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name(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
SMILESO=C(NCCCc1ncc[nH]1)[C@H]1[C@H]2C[C@H](CN(Cc3ccco3)C2)c2cccc(=O)n21
InChIInChI=1S/C23H27N5O3/c29-21-7-1-5-19-16-12-17(14-27(13-16)15-18-4-3-11-31-18)22(28(19)21)23(30)26-8-2-6-20-24-9-10-25-20/h1,3-5,7,9-11,16-17,22H,2,6,8,12-15H2,(H,24,25)(H,26,30)/t16-,17+,22-/m1/s1
InChIKeyVMYNUAUTQAPSMG-HYFFOGBASA-N
XLogP2.07
TPSA96.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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)-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-[(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)-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)-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)-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
(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
(1R,8R,9S)-11-acetyl-N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 169416828
N-[3-(furan-2-yl)propyl]-3-(1H-imidazol-2-yl)piperidine-1-carboxamide
CID 122562007
(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
(1R,8R,9S)-6-oxo-11-pyrimidin-2-yl-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171909610

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NCCCc1ncc[nH]1)[C@H]1[C@H]2C[C@H](CN(Cc3ccco3)C2)c2cccc(=O)n21.
What is the InChIKey of (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?
The InChIKey is VMYNUAUTQAPSMG-HYFFOGBASA-N. The full InChI is InChI=1S/C23H27N5O3/c29-21-7-1-5-19-16-12-17(14-27(13-16)15-18-4-3-11-31-18)22(28(19)21)23(30)26-8-2-6-20-24-9-10-25-20/h1,3-5,7,9-11,16-17,22H,2,6,8,12-15H2,(H,24,25)(H,26,30)/t16-,17+,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 421.50 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171909531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).