N-(4-methoxyphenyl)-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidine-3-carboxamide

C21H24N6O2 — CID 649637

IUPACN-(4-methoxyphenyl)-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidine-3-carboxamide
SMILESCOc1ccc(NC(=O)C2CCCN(c3c4c(nc5ncnn35)CCC4)C2)cc1
InChIInChI=1S/C21H24N6O2/c1-29-16-9-7-15(8-10-16)24-19(28)14-4-3-11-26(12-14)20-17-5-2-6-18(17)25-21-22-13-23-27(20)21/h7-10,13-14H,2-6,11-12H2,1H3,(H,24,28)
InChIKeyHRZTUOJNWOXTRD-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.48
Rot. Bonds4

About N-(4-methoxyphenyl)-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidine-3-carboxamide

N-(4-methoxyphenyl)-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidine-3-carboxamide (PubChem CID 649637) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidine-3-carboxamide
PubChem CID649637
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC NameN-(4-methoxyphenyl)-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidine-3-carboxamide
SMILESCOc1ccc(NC(=O)C2CCCN(c3c4c(nc5ncnn35)CCC4)C2)cc1
InChIInChI=1S/C21H24N6O2/c1-29-16-9-7-15(8-10-16)24-19(28)14-4-3-11-26(12-14)20-17-5-2-6-18(17)25-21-22-13-23-27(20)21/h7-10,13-14H,2-6,11-12H2,1H3,(H,24,28)
InChIKeyHRZTUOJNWOXTRD-UHFFFAOYSA-N
XLogP2.48
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(4-methoxyphenyl)-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidine-3-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidine-3-carboxamide (CID 649637) is N-(4-methoxyphenyl)-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidine-3-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidine-3-carboxamide is COc1ccc(NC(=O)C2CCCN(c3c4c(nc5ncnn35)CCC4)C2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidine-3-carboxamide?
The InChIKey is HRZTUOJNWOXTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-29-16-9-7-15(8-10-16)24-19(28)14-4-3-11-26(12-14)20-17-5-2-6-18(17)25-21-22-13-23-27(20)21/h7-10,13-14H,2-6,11-12H2,1H3,(H,24,28).
What are the key properties of N-(4-methoxyphenyl)-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidine-3-carboxamide?
N-(4-methoxyphenyl)-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidine-3-carboxamide has a molecular weight of 392.46 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 649637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).