N-methyl-5-[[(1R,8R,9S)-6-oxo-8-(pyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]furan-2-carboxamide

C23H28N4O4 — CID 171387324

IUPACN-methyl-5-[[(1R,8R,9S)-6-oxo-8-(pyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]furan-2-carboxamide
SMILESCNC(=O)c1ccc(CN2C[C@H]3C[C@@H](C2)[C@H](C(=O)N2CCCC2)n2c3cccc2=O)o1
InChIInChI=1S/C23H28N4O4/c1-24-22(29)19-8-7-17(31-19)14-25-12-15-11-16(13-25)21(23(30)26-9-2-3-10-26)27-18(15)5-4-6-20(27)28/h4-8,15-16,21H,2-3,9-14H2,1H3,(H,24,29)/t15-,16+,21-/m1/s1
InChIKeyJQWLUOCDSIUUHE-VWKPWSFCSA-N
MW424.50 g/mol
LogP1.58
Rot. Bonds4

About N-methyl-5-[[(1R,8R,9S)-6-oxo-8-(pyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]furan-2-carboxamide

N-methyl-5-[[(1R,8R,9S)-6-oxo-8-(pyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]furan-2-carboxamide (PubChem CID 171387324) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is N-methyl-5-[[(1R,8R,9S)-6-oxo-8-(pyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-methyl-5-[[(1R,8R,9S)-6-oxo-8-(pyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]furan-2-carboxamide
PubChem CID171387324
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC NameN-methyl-5-[[(1R,8R,9S)-6-oxo-8-(pyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]furan-2-carboxamide
SMILESCNC(=O)c1ccc(CN2C[C@H]3C[C@@H](C2)[C@H](C(=O)N2CCCC2)n2c3cccc2=O)o1
InChIInChI=1S/C23H28N4O4/c1-24-22(29)19-8-7-17(31-19)14-25-12-15-11-16(13-25)21(23(30)26-9-2-3-10-26)27-18(15)5-4-6-20(27)28/h4-8,15-16,21H,2-3,9-14H2,1H3,(H,24,29)/t15-,16+,21-/m1/s1
InChIKeyJQWLUOCDSIUUHE-VWKPWSFCSA-N
XLogP1.58
TPSA87.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-methyl-5-[[(1R,8R,9S)-6-oxo-8-(pyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]furan-2-carboxamide with MolForge

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Related Compounds

(1R,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-11-[(4,5-dimethylfuran-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171907743
(1R,8R,9S)-11-(1H-imidazol-5-ylmethyl)-8-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171915090
(1R,8R,9S)-8-(1,4-oxazepane-4-carbonyl)-11-[(E)-3-phenylprop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171913819
methyl 5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]furan-2-carboxylate;hydrochloride
CID 138987230
4-[[(1R,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzoic acid
CID 164689317
(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)-8-(3,3-difluoropyrrolidine-1-carbonyl)-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171907220
(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-(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-acetyl-N-[1-(2-hydroxyethyl)piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 169420320
(1R,8R,9S)-8-(1,3-dihydroisoindole-2-carbonyl)-11-[2-(1,2,4-triazol-1-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171387674
methyl 2-[methyl-[(1S,8R,9R)-6-oxo-11-(pyrimidin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carbonyl]amino]acetate
CID 171991764

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[[(1R,8R,9S)-6-oxo-8-(pyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-methyl-5-[[(1R,8R,9S)-6-oxo-8-(pyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]furan-2-carboxamide (CID 171387324) is N-methyl-5-[[(1R,8R,9S)-6-oxo-8-(pyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-methyl-5-[[(1R,8R,9S)-6-oxo-8-(pyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-methyl-5-[[(1R,8R,9S)-6-oxo-8-(pyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]furan-2-carboxamide is CNC(=O)c1ccc(CN2C[C@H]3C[C@@H](C2)[C@H](C(=O)N2CCCC2)n2c3cccc2=O)o1.
What is the InChIKey of N-methyl-5-[[(1R,8R,9S)-6-oxo-8-(pyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]furan-2-carboxamide?
The InChIKey is JQWLUOCDSIUUHE-VWKPWSFCSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-24-22(29)19-8-7-17(31-19)14-25-12-15-11-16(13-25)21(23(30)26-9-2-3-10-26)27-18(15)5-4-6-20(27)28/h4-8,15-16,21H,2-3,9-14H2,1H3,(H,24,29)/t15-,16+,21-/m1/s1.
What are the key properties of N-methyl-5-[[(1R,8R,9S)-6-oxo-8-(pyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]furan-2-carboxamide?
N-methyl-5-[[(1R,8R,9S)-6-oxo-8-(pyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]furan-2-carboxamide has a molecular weight of 424.50 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[[(1R,8R,9S)-6-oxo-8-(pyrrolidine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 171387324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).