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

C21H22ClN5O — CID 171844288

IUPAC4-[[(10-chlorospiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,1'-cyclopentane]-2-yl)amino]methyl]benzamide
SMILESNC(=O)c1ccc(CNc2c3c(nc4c(Cl)cnn24)C2(CCCC2)CC3)cc1
InChIInChI=1S/C21H22ClN5O/c22-16-12-25-27-19(24-11-13-3-5-14(6-4-13)18(23)28)15-7-10-21(8-1-2-9-21)17(15)26-20(16)27/h3-6,12,24H,1-2,7-11H2,(H2,23,28)
InChIKeyMKGGWLQDLVPWMS-UHFFFAOYSA-N
MW395.89 g/mol
LogP3.85
Rot. Bonds4

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

4-[[(10-chlorospiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,1'-cyclopentane]-2-yl)amino]methyl]benzamide (PubChem CID 171844288) has the molecular formula C21H22ClN5O and a molecular weight of 395.89 g/mol. Its IUPAC name is 4-[[(10-chlorospiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,1'-cyclopentane]-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-6,1'-cyclopentane]-2-yl)amino]methyl]benzamide
PubChem CID171844288
Molecular FormulaC21H22ClN5O
Molecular Weight395.89 g/mol
Exact Mass395.15
IUPAC Name4-[[(10-chlorospiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,1'-cyclopentane]-2-yl)amino]methyl]benzamide
SMILESNC(=O)c1ccc(CNc2c3c(nc4c(Cl)cnn24)C2(CCCC2)CC3)cc1
InChIInChI=1S/C21H22ClN5O/c22-16-12-25-27-19(24-11-13-3-5-14(6-4-13)18(23)28)15-7-10-21(8-1-2-9-21)17(15)26-20(16)27/h3-6,12,24H,1-2,7-11H2,(H2,23,28)
InChIKeyMKGGWLQDLVPWMS-UHFFFAOYSA-N
XLogP3.85
TPSA85.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[(10-chlorospiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,1'-cyclopentane]-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-6,1'-cyclopentane]-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-6,1'-cyclopentane]-2-yl)amino]methyl]benzamide (CID 171844288) is 4-[[(10-chlorospiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,1'-cyclopentane]-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-6,1'-cyclopentane]-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-6,1'-cyclopentane]-2-yl)amino]methyl]benzamide is NC(=O)c1ccc(CNc2c3c(nc4c(Cl)cnn24)C2(CCCC2)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-6,1'-cyclopentane]-2-yl)amino]methyl]benzamide?
The InChIKey is MKGGWLQDLVPWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O/c22-16-12-25-27-19(24-11-13-3-5-14(6-4-13)18(23)28)15-7-10-21(8-1-2-9-21)17(15)26-20(16)27/h3-6,12,24H,1-2,7-11H2,(H2,23,28).
What are the key properties of 4-[[(10-chlorospiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,1'-cyclopentane]-2-yl)amino]methyl]benzamide?
4-[[(10-chlorospiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,1'-cyclopentane]-2-yl)amino]methyl]benzamide has a molecular weight of 395.89 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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-6,1'-cyclopentane]-2-yl)amino]methyl]benzamide is sourced from PubChem (CID 171844288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).