(1R,9R)-11-(1-benzofuran-2-ylmethyl)-5-[2-[(dimethylamino)methyl]phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C29H31N3O2 — CID 162939567

IUPAC(1R,9R)-11-(1-benzofuran-2-ylmethyl)-5-[2-[(dimethylamino)methyl]phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCN(C)Cc1ccccc1-c1ccc2n(c1=O)C[C@@H]1C[C@@H]2CN(Cc2cc3ccccc3o2)C1
InChIInChI=1S/C29H31N3O2/c1-30(2)17-22-8-3-5-9-25(22)26-11-12-27-23-13-20(16-32(27)29(26)33)15-31(18-23)19-24-14-21-7-4-6-10-28(21)34-24/h3-12,14,20,23H,13,15-19H2,1-2H3/t20-,23-/m1/s1
InChIKeyIOEMLMDQEKOCQZ-NFBKMPQASA-N
MW453.59 g/mol
LogP4.94
Rot. Bonds5

About (1R,9R)-11-(1-benzofuran-2-ylmethyl)-5-[2-[(dimethylamino)methyl]phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9R)-11-(1-benzofuran-2-ylmethyl)-5-[2-[(dimethylamino)methyl]phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 162939567) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is (1R,9R)-11-(1-benzofuran-2-ylmethyl)-5-[2-[(dimethylamino)methyl]phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9R)-11-(1-benzofuran-2-ylmethyl)-5-[2-[(dimethylamino)methyl]phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID162939567
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name(1R,9R)-11-(1-benzofuran-2-ylmethyl)-5-[2-[(dimethylamino)methyl]phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCN(C)Cc1ccccc1-c1ccc2n(c1=O)C[C@@H]1C[C@@H]2CN(Cc2cc3ccccc3o2)C1
InChIInChI=1S/C29H31N3O2/c1-30(2)17-22-8-3-5-9-25(22)26-11-12-27-23-13-20(16-32(27)29(26)33)15-31(18-23)19-24-14-21-7-4-6-10-28(21)34-24/h3-12,14,20,23H,13,15-19H2,1-2H3/t20-,23-/m1/s1
InChIKeyIOEMLMDQEKOCQZ-NFBKMPQASA-N
XLogP4.94
TPSA41.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,9R)-11-(1-benzofuran-2-ylmethyl)-5-[2-[(dimethylamino)methyl]phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9S)-5-[2-[(dimethylamino)methyl]phenyl]-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 11885351
(1R,9R)-11-(cyclohexanecarbonyl)-5-[2-[(dimethylamino)methyl]phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162882680
(1R,9R)-5-[2-[(dimethylamino)methyl]phenyl]-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162796430
(1R,9S)-5-[2-[(dimethylamino)methyl]phenyl]-11-(4-fluorophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162796348
(1S,9S)-11-(1-benzofuran-2-ylmethyl)-3-prop-1-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162804931
(1R,9S)-11-[(4-chlorophenyl)methyl]-5-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172670159
(1R,9R)-11-(1-benzofuran-2-ylmethyl)-5-pyrimidin-5-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7144056
(1R,9S)-5-(2-methylphenyl)-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 11941321
(1R,9R)-11-(cyclohexanecarbonyl)-5-[2-(morpholin-4-ylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162806083
(1R,9S)-11-(furan-2-ylmethyl)-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172655298
2-[4-[[(1R,9S)-5-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenoxy]acetamide
CID 172661169
5-(1-benzothiophen-2-yl)-11-[(1-methylindol-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 74693695

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-11-(1-benzofuran-2-ylmethyl)-5-[2-[(dimethylamino)methyl]phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9R)-11-(1-benzofuran-2-ylmethyl)-5-[2-[(dimethylamino)methyl]phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 162939567) is (1R,9R)-11-(1-benzofuran-2-ylmethyl)-5-[2-[(dimethylamino)methyl]phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9R)-11-(1-benzofuran-2-ylmethyl)-5-[2-[(dimethylamino)methyl]phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9R)-11-(1-benzofuran-2-ylmethyl)-5-[2-[(dimethylamino)methyl]phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CN(C)Cc1ccccc1-c1ccc2n(c1=O)C[C@@H]1C[C@@H]2CN(Cc2cc3ccccc3o2)C1.
What is the InChIKey of (1R,9R)-11-(1-benzofuran-2-ylmethyl)-5-[2-[(dimethylamino)methyl]phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is IOEMLMDQEKOCQZ-NFBKMPQASA-N. The full InChI is InChI=1S/C29H31N3O2/c1-30(2)17-22-8-3-5-9-25(22)26-11-12-27-23-13-20(16-32(27)29(26)33)15-31(18-23)19-24-14-21-7-4-6-10-28(21)34-24/h3-12,14,20,23H,13,15-19H2,1-2H3/t20-,23-/m1/s1.
What are the key properties of (1R,9R)-11-(1-benzofuran-2-ylmethyl)-5-[2-[(dimethylamino)methyl]phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9R)-11-(1-benzofuran-2-ylmethyl)-5-[2-[(dimethylamino)methyl]phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 453.59 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-11-(1-benzofuran-2-ylmethyl)-5-[2-[(dimethylamino)methyl]phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 162939567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).