5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-methyl-N-(1-naphthalen-1-ylcyclopropyl)benzamide

C26H27N3O — CID 174194684

IUPAC5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-methyl-N-(1-naphthalen-1-ylcyclopropyl)benzamide
SMILESCc1ccc(N2CC3CC(C2)N3)cc1C(=O)NC1(c2cccc3ccccc23)CC1
InChIInChI=1S/C26H27N3O/c1-17-9-10-21(29-15-19-13-20(16-29)27-19)14-23(17)25(30)28-26(11-12-26)24-8-4-6-18-5-2-3-7-22(18)24/h2-10,14,19-20,27H,11-13,15-16H2,1H3,(H,28,30)
InChIKeyDCLCCBNIRNOFDQ-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.12
Rot. Bonds4

About 5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-methyl-N-(1-naphthalen-1-ylcyclopropyl)benzamide

5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-methyl-N-(1-naphthalen-1-ylcyclopropyl)benzamide (PubChem CID 174194684) has the molecular formula C26H27N3O and a molecular weight of 397.52 g/mol. Its IUPAC name is 5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-methyl-N-(1-naphthalen-1-ylcyclopropyl)benzamide.

Molecular Properties

Compound Name5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-methyl-N-(1-naphthalen-1-ylcyclopropyl)benzamide
PubChem CID174194684
Molecular FormulaC26H27N3O
Molecular Weight397.52 g/mol
Exact Mass397.22
IUPAC Name5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-methyl-N-(1-naphthalen-1-ylcyclopropyl)benzamide
SMILESCc1ccc(N2CC3CC(C2)N3)cc1C(=O)NC1(c2cccc3ccccc23)CC1
InChIInChI=1S/C26H27N3O/c1-17-9-10-21(29-15-19-13-20(16-29)27-19)14-23(17)25(30)28-26(11-12-26)24-8-4-6-18-5-2-3-7-22(18)24/h2-10,14,19-20,27H,11-13,15-16H2,1H3,(H,28,30)
InChIKeyDCLCCBNIRNOFDQ-UHFFFAOYSA-N
XLogP4.12
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-methyl-N-(1-naphthalen-1-ylcyclopropyl)benzamide?
The IUPAC name of 5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-methyl-N-(1-naphthalen-1-ylcyclopropyl)benzamide (CID 174194684) is 5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-methyl-N-(1-naphthalen-1-ylcyclopropyl)benzamide.
What is the SMILES notation for 5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-methyl-N-(1-naphthalen-1-ylcyclopropyl)benzamide?
The canonical SMILES for 5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-methyl-N-(1-naphthalen-1-ylcyclopropyl)benzamide is Cc1ccc(N2CC3CC(C2)N3)cc1C(=O)NC1(c2cccc3ccccc23)CC1.
What is the InChIKey of 5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-methyl-N-(1-naphthalen-1-ylcyclopropyl)benzamide?
The InChIKey is DCLCCBNIRNOFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O/c1-17-9-10-21(29-15-19-13-20(16-29)27-19)14-23(17)25(30)28-26(11-12-26)24-8-4-6-18-5-2-3-7-22(18)24/h2-10,14,19-20,27H,11-13,15-16H2,1H3,(H,28,30).
What are the key properties of 5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-methyl-N-(1-naphthalen-1-ylcyclopropyl)benzamide?
5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-methyl-N-(1-naphthalen-1-ylcyclopropyl)benzamide has a molecular weight of 397.52 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-methyl-N-(1-naphthalen-1-ylcyclopropyl)benzamide is sourced from PubChem (CID 174194684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).