1-[3-[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanoyl]piperidine-4-carboxamide

C24H27N7O2 — CID 56685136

IUPAC1-[3-[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanoyl]piperidine-4-carboxamide
SMILESCc1ccc(C)c(-c2cc3c4nnc(CCC(=O)N5CCC(C(N)=O)CC5)n4ccn3n2)c1
InChIInChI=1S/C24H27N7O2/c1-15-3-4-16(2)18(13-15)19-14-20-24-27-26-21(30(24)11-12-31(20)28-19)5-6-22(32)29-9-7-17(8-10-29)23(25)33/h3-4,11-14,17H,5-10H2,1-2H3,(H2,25,33)
InChIKeyHYESCXDNBFHJIH-UHFFFAOYSA-N
MW445.53 g/mol
LogP2.32
Rot. Bonds5

About 1-[3-[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanoyl]piperidine-4-carboxamide

1-[3-[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanoyl]piperidine-4-carboxamide (PubChem CID 56685136) has the molecular formula C24H27N7O2 and a molecular weight of 445.53 g/mol. Its IUPAC name is 1-[3-[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanoyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanoyl]piperidine-4-carboxamide
PubChem CID56685136
Molecular FormulaC24H27N7O2
Molecular Weight445.53 g/mol
Exact Mass445.22
IUPAC Name1-[3-[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanoyl]piperidine-4-carboxamide
SMILESCc1ccc(C)c(-c2cc3c4nnc(CCC(=O)N5CCC(C(N)=O)CC5)n4ccn3n2)c1
InChIInChI=1S/C24H27N7O2/c1-15-3-4-16(2)18(13-15)19-14-20-24-27-26-21(30(24)11-12-31(20)28-19)5-6-22(32)29-9-7-17(8-10-29)23(25)33/h3-4,11-14,17H,5-10H2,1-2H3,(H2,25,33)
InChIKeyHYESCXDNBFHJIH-UHFFFAOYSA-N
XLogP2.32
TPSA110.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[3-[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanoyl]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanoyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanoyl]piperidine-4-carboxamide (CID 56685136) is 1-[3-[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanoyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanoyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanoyl]piperidine-4-carboxamide is Cc1ccc(C)c(-c2cc3c4nnc(CCC(=O)N5CCC(C(N)=O)CC5)n4ccn3n2)c1.
What is the InChIKey of 1-[3-[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanoyl]piperidine-4-carboxamide?
The InChIKey is HYESCXDNBFHJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2/c1-15-3-4-16(2)18(13-15)19-14-20-24-27-26-21(30(24)11-12-31(20)28-19)5-6-22(32)29-9-7-17(8-10-29)23(25)33/h3-4,11-14,17H,5-10H2,1-2H3,(H2,25,33).
What are the key properties of 1-[3-[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanoyl]piperidine-4-carboxamide?
1-[3-[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanoyl]piperidine-4-carboxamide has a molecular weight of 445.53 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanoyl]piperidine-4-carboxamide is sourced from PubChem (CID 56685136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).