(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

C23H27N3O3 — CID 171907743

IUPAC(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
SMILESCc1cc(CN2C[C@H]3C[C@@H](C2)[C@H](C(=O)N2CC=CC2)n2c3cccc2=O)oc1C
InChIInChI=1S/C23H27N3O3/c1-15-10-19(29-16(15)2)14-24-12-17-11-18(13-24)22(23(28)25-8-3-4-9-25)26-20(17)6-5-7-21(26)27/h3-7,10,17-18,22H,8-9,11-14H2,1-2H3/t17-,18+,22-/m1/s1
InChIKeyMPGGWMBCJNZYIR-KGVIQGDOSA-N
MW393.49 g/mol
LogP2.62
Rot. Bonds3

About (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

(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 (PubChem CID 171907743) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171907743
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name(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
SMILESCc1cc(CN2C[C@H]3C[C@@H](C2)[C@H](C(=O)N2CC=CC2)n2c3cccc2=O)oc1C
InChIInChI=1S/C23H27N3O3/c1-15-10-19(29-16(15)2)14-24-12-17-11-18(13-24)22(23(28)25-8-3-4-9-25)26-20(17)6-5-7-21(26)27/h3-7,10,17-18,22H,8-9,11-14H2,1-2H3/t17-,18+,22-/m1/s1
InChIKeyMPGGWMBCJNZYIR-KGVIQGDOSA-N
XLogP2.62
TPSA58.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,8R,9R)-8-(2,5-dihydropyrrole-1-carbonyl)-11-(1,4-dioxepan-6-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171992300
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
(1R,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-11-imidazo[1,2-b]pyridazin-6-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171906916
(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-(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)-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)-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
(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
(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)-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
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(CN2C[C@H]3C[C@@H](C2)[C@H](C(=O)N2CC=CC2)n2c3cccc2=O)oc1C.
What is the InChIKey of (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?
The InChIKey is MPGGWMBCJNZYIR-KGVIQGDOSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-15-10-19(29-16(15)2)14-24-12-17-11-18(13-24)22(23(28)25-8-3-4-9-25)26-20(17)6-5-7-21(26)27/h3-7,10,17-18,22H,8-9,11-14H2,1-2H3/t17-,18+,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 393.49 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171907743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).