N,9-dibenzyl-6-(cyclobutylamino)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-carboxamide

C26H29N7O — CID 67543959

IUPACN,9-dibenzyl-6-(cyclobutylamino)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-carboxamide
SMILESO=C(NCc1ccccc1)C1CN(Cc2ccccc2)c2nc(NC3CCC3)nc3c2C1NN3
InChIInChI=1S/C26H29N7O/c34-25(27-14-17-8-3-1-4-9-17)20-16-33(15-18-10-5-2-6-11-18)24-21-22(20)31-32-23(21)29-26(30-24)28-19-12-7-13-19/h1-6,8-11,19-20,22,31H,7,12-16H2,(H,27,34)(H2,28,29,30,32)
InChIKeyRKRDUCXSCFEQFM-UHFFFAOYSA-N
MW455.57 g/mol
LogP3.37
Rot. Bonds7

About N,9-dibenzyl-6-(cyclobutylamino)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-carboxamide

N,9-dibenzyl-6-(cyclobutylamino)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-carboxamide (PubChem CID 67543959) has the molecular formula C26H29N7O and a molecular weight of 455.57 g/mol. Its IUPAC name is N,9-dibenzyl-6-(cyclobutylamino)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-carboxamide.

Molecular Properties

Compound NameN,9-dibenzyl-6-(cyclobutylamino)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-carboxamide
PubChem CID67543959
Molecular FormulaC26H29N7O
Molecular Weight455.57 g/mol
Exact Mass455.24
IUPAC NameN,9-dibenzyl-6-(cyclobutylamino)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-carboxamide
SMILESO=C(NCc1ccccc1)C1CN(Cc2ccccc2)c2nc(NC3CCC3)nc3c2C1NN3
InChIInChI=1S/C26H29N7O/c34-25(27-14-17-8-3-1-4-9-17)20-16-33(15-18-10-5-2-6-11-18)24-21-22(20)31-32-23(21)29-26(30-24)28-19-12-7-13-19/h1-6,8-11,19-20,22,31H,7,12-16H2,(H,27,34)(H2,28,29,30,32)
InChIKeyRKRDUCXSCFEQFM-UHFFFAOYSA-N
XLogP3.37
TPSA94.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N,9-dibenzyl-6-(cyclobutylamino)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-carboxamide with MolForge

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Related Compounds

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CID 67544403
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Frequently Asked Questions

What is the IUPAC name of N,9-dibenzyl-6-(cyclobutylamino)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-carboxamide?
The IUPAC name of N,9-dibenzyl-6-(cyclobutylamino)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-carboxamide (CID 67543959) is N,9-dibenzyl-6-(cyclobutylamino)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-carboxamide.
What is the SMILES notation for N,9-dibenzyl-6-(cyclobutylamino)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-carboxamide?
The canonical SMILES for N,9-dibenzyl-6-(cyclobutylamino)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-carboxamide is O=C(NCc1ccccc1)C1CN(Cc2ccccc2)c2nc(NC3CCC3)nc3c2C1NN3.
What is the InChIKey of N,9-dibenzyl-6-(cyclobutylamino)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-carboxamide?
The InChIKey is RKRDUCXSCFEQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O/c34-25(27-14-17-8-3-1-4-9-17)20-16-33(15-18-10-5-2-6-11-18)24-21-22(20)31-32-23(21)29-26(30-24)28-19-12-7-13-19/h1-6,8-11,19-20,22,31H,7,12-16H2,(H,27,34)(H2,28,29,30,32).
What are the key properties of N,9-dibenzyl-6-(cyclobutylamino)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-carboxamide?
N,9-dibenzyl-6-(cyclobutylamino)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-carboxamide has a molecular weight of 455.57 g/mol, XLogP of 3.37, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,9-dibenzyl-6-(cyclobutylamino)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-11-carboxamide is sourced from PubChem (CID 67543959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).