4-[[(10-chlorospiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-yl)amino]methyl]benzamide

C21H23ClN6O — CID 171844255

IUPAC4-[[(10-chlorospiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-yl)amino]methyl]benzamide
SMILESNC(=O)c1ccc(CNc2c3c(nc4c(Cl)cnn24)C2(CCNCC2)CC3)cc1
InChIInChI=1S/C21H23ClN6O/c22-16-12-26-28-19(25-11-13-1-3-14(4-2-13)18(23)29)15-5-6-21(7-9-24-10-8-21)17(15)27-20(16)28/h1-4,12,24-25H,5-11H2,(H2,23,29)
InChIKeyJXHWJYTUOSIXAN-UHFFFAOYSA-N
MW410.91 g/mol
LogP2.66
Rot. Bonds4

About 4-[[(10-chlorospiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-yl)amino]methyl]benzamide

4-[[(10-chlorospiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-yl)amino]methyl]benzamide (PubChem CID 171844255) has the molecular formula C21H23ClN6O and a molecular weight of 410.91 g/mol. Its IUPAC name is 4-[[(10-chlorospiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-yl)amino]methyl]benzamide.

Molecular Properties

Compound Name4-[[(10-chlorospiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-yl)amino]methyl]benzamide
PubChem CID171844255
Molecular FormulaC21H23ClN6O
Molecular Weight410.91 g/mol
Exact Mass410.16
IUPAC Name4-[[(10-chlorospiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-yl)amino]methyl]benzamide
SMILESNC(=O)c1ccc(CNc2c3c(nc4c(Cl)cnn24)C2(CCNCC2)CC3)cc1
InChIInChI=1S/C21H23ClN6O/c22-16-12-26-28-19(25-11-13-1-3-14(4-2-13)18(23)29)15-5-6-21(7-9-24-10-8-21)17(15)27-20(16)28/h1-4,12,24-25H,5-11H2,(H2,23,29)
InChIKeyJXHWJYTUOSIXAN-UHFFFAOYSA-N
XLogP2.66
TPSA97.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[(10-chlorospiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-yl)amino]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(10-chlorospiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-yl)amino]methyl]benzamide?
The IUPAC name of 4-[[(10-chlorospiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-yl)amino]methyl]benzamide (CID 171844255) is 4-[[(10-chlorospiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-yl)amino]methyl]benzamide.
What is the SMILES notation for 4-[[(10-chlorospiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-yl)amino]methyl]benzamide?
The canonical SMILES for 4-[[(10-chlorospiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-yl)amino]methyl]benzamide is NC(=O)c1ccc(CNc2c3c(nc4c(Cl)cnn24)C2(CCNCC2)CC3)cc1.
What is the InChIKey of 4-[[(10-chlorospiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-yl)amino]methyl]benzamide?
The InChIKey is JXHWJYTUOSIXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O/c22-16-12-26-28-19(25-11-13-1-3-14(4-2-13)18(23)29)15-5-6-21(7-9-24-10-8-21)17(15)27-20(16)28/h1-4,12,24-25H,5-11H2,(H2,23,29).
What are the key properties of 4-[[(10-chlorospiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-yl)amino]methyl]benzamide?
4-[[(10-chlorospiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-yl)amino]methyl]benzamide has a molecular weight of 410.91 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(10-chlorospiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-yl)amino]methyl]benzamide is sourced from PubChem (CID 171844255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).