6-methoxy-3-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-1-benzofuran-2-carboxamide

C26H29N3O3 — CID 131889598

IUPAC6-methoxy-3-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-1-benzofuran-2-carboxamide
SMILESCOc1ccc2c(C)c(C(=O)NC3C4CN5CCN(C4)CC3(c3ccccc3)C5)oc2c1
InChIInChI=1S/C26H29N3O3/c1-17-21-9-8-20(31-2)12-22(21)32-23(17)25(30)27-24-18-13-28-10-11-29(14-18)16-26(24,15-28)19-6-4-3-5-7-19/h3-9,12,18,24H,10-11,13-16H2,1-2H3,(H,27,30)
InChIKeyPJUBMYNAURVJPC-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.05
Rot. Bonds4

About 6-methoxy-3-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-1-benzofuran-2-carboxamide

6-methoxy-3-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-1-benzofuran-2-carboxamide (PubChem CID 131889598) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 6-methoxy-3-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name6-methoxy-3-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-1-benzofuran-2-carboxamide
PubChem CID131889598
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name6-methoxy-3-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-1-benzofuran-2-carboxamide
SMILESCOc1ccc2c(C)c(C(=O)NC3C4CN5CCN(C4)CC3(c3ccccc3)C5)oc2c1
InChIInChI=1S/C26H29N3O3/c1-17-21-9-8-20(31-2)12-22(21)32-23(17)25(30)27-24-18-13-28-10-11-29(14-18)16-26(24,15-28)19-6-4-3-5-7-19/h3-9,12,18,24H,10-11,13-16H2,1-2H3,(H,27,30)
InChIKeyPJUBMYNAURVJPC-UHFFFAOYSA-N
XLogP3.05
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-methoxy-1-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)indole-2-carboxamide
CID 131898552
2-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-1-benzofuran-5-carboxamide
CID 131939239
5-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-1,2-oxazole-3-carboxamide
CID 131900579
N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
CID 131937778
6-methoxy-3-methyl-N-(oxan-3-yl)-1-benzofuran-2-carboxamide
CID 70730889
6-methoxy-3-methyl-N-[(3S)-2-oxoazepan-3-yl]-1-benzofuran-2-carboxamide
CID 95122255
[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 70754964
6-methoxy-3-methyl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-benzofuran-2-carboxamide
CID 133266869
N-[2-[[(9S)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]carbamoylamino]ethyl]acetamide
CID 126433835
2-(1,3-benzodioxol-5-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide
CID 131893762
N-(3,3-dichlorocyclobutyl)-6-methoxy-3-phenyl-1-benzofuran-2-carboxamide
CID 167854184
[(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 97123907

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-1-benzofuran-2-carboxamide?
The IUPAC name of 6-methoxy-3-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-1-benzofuran-2-carboxamide (CID 131889598) is 6-methoxy-3-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 6-methoxy-3-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 6-methoxy-3-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-1-benzofuran-2-carboxamide is COc1ccc2c(C)c(C(=O)NC3C4CN5CCN(C4)CC3(c3ccccc3)C5)oc2c1.
What is the InChIKey of 6-methoxy-3-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-1-benzofuran-2-carboxamide?
The InChIKey is PJUBMYNAURVJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-17-21-9-8-20(31-2)12-22(21)32-23(17)25(30)27-24-18-13-28-10-11-29(14-18)16-26(24,15-28)19-6-4-3-5-7-19/h3-9,12,18,24H,10-11,13-16H2,1-2H3,(H,27,30).
What are the key properties of 6-methoxy-3-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-1-benzofuran-2-carboxamide?
6-methoxy-3-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-1-benzofuran-2-carboxamide has a molecular weight of 431.54 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 131889598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).