2-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-1-benzofuran-5-carboxamide

C25H27N3O2 — CID 131939239

IUPAC2-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-1-benzofuran-5-carboxamide
SMILESCc1cc2cc(C(=O)NC3C4CN5CCN(C4)CC3(c3ccccc3)C5)ccc2o1
InChIInChI=1S/C25H27N3O2/c1-17-11-19-12-18(7-8-22(19)30-17)24(29)26-23-20-13-27-9-10-28(14-20)16-25(23,15-27)21-5-3-2-4-6-21/h2-8,11-12,20,23H,9-10,13-16H2,1H3,(H,26,29)
InChIKeyBSZDWPFGKHEEID-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.04
Rot. Bonds3

About 2-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-1-benzofuran-5-carboxamide

2-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-1-benzofuran-5-carboxamide (PubChem CID 131939239) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-1-benzofuran-5-carboxamide.

Molecular Properties

Compound Name2-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-1-benzofuran-5-carboxamide
PubChem CID131939239
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name2-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-1-benzofuran-5-carboxamide
SMILESCc1cc2cc(C(=O)NC3C4CN5CCN(C4)CC3(c3ccccc3)C5)ccc2o1
InChIInChI=1S/C25H27N3O2/c1-17-11-19-12-18(7-8-22(19)30-17)24(29)26-23-20-13-27-9-10-28(14-20)16-25(23,15-27)21-5-3-2-4-6-21/h2-8,11-12,20,23H,9-10,13-16H2,1H3,(H,26,29)
InChIKeyBSZDWPFGKHEEID-UHFFFAOYSA-N
XLogP3.04
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-1,2-oxazole-3-carboxamide
CID 131900579
6-methoxy-3-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-1-benzofuran-2-carboxamide
CID 131889598
3-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)thiophene-2-carboxamide
CID 91835034
4-chloro-1-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrrole-2-carboxamide
CID 131912899
1-(difluoromethyl)-5-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrazole-3-carboxamide
CID 156584364
5-methoxy-1-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)indole-2-carboxamide
CID 131898552
4-chloro-1,3-dimethyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrazole-5-carboxamide
CID 131940808
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
2-[4-(hydroxymethyl)phenyl]-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide
CID 131923030
2-(1,3-benzodioxol-5-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide
CID 131893762
1-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)indole-4-carboxamide
CID 131951396
2-phenoxy-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide
CID 131946938

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-1-benzofuran-5-carboxamide?
The IUPAC name of 2-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-1-benzofuran-5-carboxamide (CID 131939239) is 2-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-1-benzofuran-5-carboxamide.
What is the SMILES notation for 2-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-1-benzofuran-5-carboxamide?
The canonical SMILES for 2-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-1-benzofuran-5-carboxamide is Cc1cc2cc(C(=O)NC3C4CN5CCN(C4)CC3(c3ccccc3)C5)ccc2o1.
What is the InChIKey of 2-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-1-benzofuran-5-carboxamide?
The InChIKey is BSZDWPFGKHEEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-17-11-19-12-18(7-8-22(19)30-17)24(29)26-23-20-13-27-9-10-28(14-20)16-25(23,15-27)21-5-3-2-4-6-21/h2-8,11-12,20,23H,9-10,13-16H2,1H3,(H,26,29).
What are the key properties of 2-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-1-benzofuran-5-carboxamide?
2-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-1-benzofuran-5-carboxamide has a molecular weight of 401.51 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-1-benzofuran-5-carboxamide is sourced from PubChem (CID 131939239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).