N,9-dibenzyl-6-(furan-2-ylmethylamino)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraene-11-carboxamide

C27H25N7O2 — CID 59506395

IUPACN,9-dibenzyl-6-(furan-2-ylmethylamino)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraene-11-carboxamide
SMILESO=C(NCc1ccccc1)C1CN(Cc2ccccc2)c2nc(NCc3ccco3)nc3n[nH]c1c23
InChIInChI=1S/C27H25N7O2/c35-26(28-14-18-8-3-1-4-9-18)21-17-34(16-19-10-5-2-6-11-19)25-22-23(21)32-33-24(22)30-27(31-25)29-15-20-12-7-13-36-20/h1-13,21H,14-17H2,(H,28,35)(H2,29,30,31,32,33)
InChIKeyCMJAJOYOQDBDCK-UHFFFAOYSA-N
MW479.54 g/mol
LogP3.98
Rot. Bonds8

About N,9-dibenzyl-6-(furan-2-ylmethylamino)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraene-11-carboxamide

N,9-dibenzyl-6-(furan-2-ylmethylamino)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraene-11-carboxamide (PubChem CID 59506395) has the molecular formula C27H25N7O2 and a molecular weight of 479.54 g/mol. Its IUPAC name is N,9-dibenzyl-6-(furan-2-ylmethylamino)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraene-11-carboxamide.

Molecular Properties

Compound NameN,9-dibenzyl-6-(furan-2-ylmethylamino)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraene-11-carboxamide
PubChem CID59506395
Molecular FormulaC27H25N7O2
Molecular Weight479.54 g/mol
Exact Mass479.21
IUPAC NameN,9-dibenzyl-6-(furan-2-ylmethylamino)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraene-11-carboxamide
SMILESO=C(NCc1ccccc1)C1CN(Cc2ccccc2)c2nc(NCc3ccco3)nc3n[nH]c1c23
InChIInChI=1S/C27H25N7O2/c35-26(28-14-18-8-3-1-4-9-18)21-17-34(16-19-10-5-2-6-11-19)25-22-23(21)32-33-24(22)30-27(31-25)29-15-20-12-7-13-36-20/h1-13,21H,14-17H2,(H,28,35)(H2,29,30,31,32,33)
InChIKeyCMJAJOYOQDBDCK-UHFFFAOYSA-N
XLogP3.98
TPSA111.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N,9-dibenzyl-6-(furan-2-ylmethylamino)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,9-dibenzyl-6-(furan-2-ylmethylamino)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraene-11-carboxamide?
The IUPAC name of N,9-dibenzyl-6-(furan-2-ylmethylamino)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraene-11-carboxamide (CID 59506395) is N,9-dibenzyl-6-(furan-2-ylmethylamino)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraene-11-carboxamide.
What is the SMILES notation for N,9-dibenzyl-6-(furan-2-ylmethylamino)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraene-11-carboxamide?
The canonical SMILES for N,9-dibenzyl-6-(furan-2-ylmethylamino)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraene-11-carboxamide is O=C(NCc1ccccc1)C1CN(Cc2ccccc2)c2nc(NCc3ccco3)nc3n[nH]c1c23.
What is the InChIKey of N,9-dibenzyl-6-(furan-2-ylmethylamino)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraene-11-carboxamide?
The InChIKey is CMJAJOYOQDBDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O2/c35-26(28-14-18-8-3-1-4-9-18)21-17-34(16-19-10-5-2-6-11-19)25-22-23(21)32-33-24(22)30-27(31-25)29-15-20-12-7-13-36-20/h1-13,21H,14-17H2,(H,28,35)(H2,29,30,31,32,33).
What are the key properties of N,9-dibenzyl-6-(furan-2-ylmethylamino)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraene-11-carboxamide?
N,9-dibenzyl-6-(furan-2-ylmethylamino)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraene-11-carboxamide has a molecular weight of 479.54 g/mol, XLogP of 3.98, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,9-dibenzyl-6-(furan-2-ylmethylamino)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraene-11-carboxamide is sourced from PubChem (CID 59506395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).