N-[4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-naphthalen-1-ylacetamide

C31H25N7O2 — CID 10007115

IUPACN-[4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-naphthalen-1-ylacetamide
SMILESO=C(Cc1cccc2ccccc12)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIInChI=1S/C31H25N7O2/c39-27(19-23-14-6-13-22-12-4-5-15-24(22)23)32-31-34-28-25(30-33-29(36-38(30)31)26-16-8-18-40-26)20-37(35-28)17-7-11-21-9-2-1-3-10-21/h1-6,8-10,12-16,18,20H,7,11,17,19H2,(H,32,34,35,39)
InChIKeyOOTVLKSCGYKBDY-UHFFFAOYSA-N
MW527.59 g/mol
LogP5.70
Rot. Bonds8

About N-[4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-naphthalen-1-ylacetamide

N-[4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-naphthalen-1-ylacetamide (PubChem CID 10007115) has the molecular formula C31H25N7O2 and a molecular weight of 527.59 g/mol. Its IUPAC name is N-[4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-naphthalen-1-ylacetamide.

Molecular Properties

Compound NameN-[4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-naphthalen-1-ylacetamide
PubChem CID10007115
Molecular FormulaC31H25N7O2
Molecular Weight527.59 g/mol
Exact Mass527.21
IUPAC NameN-[4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-naphthalen-1-ylacetamide
SMILESO=C(Cc1cccc2ccccc12)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIInChI=1S/C31H25N7O2/c39-27(19-23-14-6-13-22-12-4-5-15-24(22)23)32-31-34-28-25(30-33-29(36-38(30)31)26-16-8-18-40-26)20-37(35-28)17-7-11-21-9-2-1-3-10-21/h1-6,8-10,12-16,18,20H,7,11,17,19H2,(H,32,34,35,39)
InChIKeyOOTVLKSCGYKBDY-UHFFFAOYSA-N
XLogP5.70
TPSA103.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.59
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-naphthalen-1-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-naphthalen-1-ylacetamide?
The IUPAC name of N-[4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-naphthalen-1-ylacetamide (CID 10007115) is N-[4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-naphthalen-1-ylacetamide.
What is the SMILES notation for N-[4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-naphthalen-1-ylacetamide?
The canonical SMILES for N-[4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-naphthalen-1-ylacetamide is O=C(Cc1cccc2ccccc12)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12.
What is the InChIKey of N-[4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-naphthalen-1-ylacetamide?
The InChIKey is OOTVLKSCGYKBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N7O2/c39-27(19-23-14-6-13-22-12-4-5-15-24(22)23)32-31-34-28-25(30-33-29(36-38(30)31)26-16-8-18-40-26)20-37(35-28)17-7-11-21-9-2-1-3-10-21/h1-6,8-10,12-16,18,20H,7,11,17,19H2,(H,32,34,35,39).
What are the key properties of N-[4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-naphthalen-1-ylacetamide?
N-[4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-naphthalen-1-ylacetamide has a molecular weight of 527.59 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-naphthalen-1-ylacetamide is sourced from PubChem (CID 10007115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).