1-[6-amino-8-(3-chloro-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-2-yl)spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopropane]-11-yl]-2-methylpropan-1-one

C23H26ClN7O — CID 166885534

IUPAC1-[6-amino-8-(3-chloro-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-2-yl)spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopropane]-11-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1Cc2c(C3Nc4ncccc4C3(C)Cl)c3c(N)ncnc3n2C2(CC2)C1
InChIInChI=1S/C23H26ClN7O/c1-12(2)21(32)30-9-14-15(17-22(3,24)13-5-4-8-26-19(13)29-17)16-18(25)27-11-28-20(16)31(14)23(10-30)6-7-23/h4-5,8,11-12,17H,6-7,9-10H2,1-3H3,(H,26,29)(H2,25,27,28)
InChIKeyDTBQJQDJFMBJND-UHFFFAOYSA-N
MW451.96 g/mol
LogP3.52
Rot. Bonds2

About 1-[6-amino-8-(3-chloro-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-2-yl)spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopropane]-11-yl]-2-methylpropan-1-one

1-[6-amino-8-(3-chloro-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-2-yl)spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopropane]-11-yl]-2-methylpropan-1-one (PubChem CID 166885534) has the molecular formula C23H26ClN7O and a molecular weight of 451.96 g/mol. Its IUPAC name is 1-[6-amino-8-(3-chloro-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-2-yl)spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopropane]-11-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[6-amino-8-(3-chloro-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-2-yl)spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopropane]-11-yl]-2-methylpropan-1-one
PubChem CID166885534
Molecular FormulaC23H26ClN7O
Molecular Weight451.96 g/mol
Exact Mass451.19
IUPAC Name1-[6-amino-8-(3-chloro-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-2-yl)spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopropane]-11-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1Cc2c(C3Nc4ncccc4C3(C)Cl)c3c(N)ncnc3n2C2(CC2)C1
InChIInChI=1S/C23H26ClN7O/c1-12(2)21(32)30-9-14-15(17-22(3,24)13-5-4-8-26-19(13)29-17)16-18(25)27-11-28-20(16)31(14)23(10-30)6-7-23/h4-5,8,11-12,17H,6-7,9-10H2,1-3H3,(H,26,29)(H2,25,27,28)
InChIKeyDTBQJQDJFMBJND-UHFFFAOYSA-N
XLogP3.52
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.96
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-[6-amino-8-(3-chloro-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-2-yl)spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopropane]-11-yl]-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-amino-8-(3-chloro-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-2-yl)spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopropane]-11-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[6-amino-8-(3-chloro-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-2-yl)spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopropane]-11-yl]-2-methylpropan-1-one (CID 166885534) is 1-[6-amino-8-(3-chloro-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-2-yl)spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopropane]-11-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[6-amino-8-(3-chloro-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-2-yl)spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopropane]-11-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[6-amino-8-(3-chloro-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-2-yl)spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopropane]-11-yl]-2-methylpropan-1-one is CC(C)C(=O)N1Cc2c(C3Nc4ncccc4C3(C)Cl)c3c(N)ncnc3n2C2(CC2)C1.
What is the InChIKey of 1-[6-amino-8-(3-chloro-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-2-yl)spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopropane]-11-yl]-2-methylpropan-1-one?
The InChIKey is DTBQJQDJFMBJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN7O/c1-12(2)21(32)30-9-14-15(17-22(3,24)13-5-4-8-26-19(13)29-17)16-18(25)27-11-28-20(16)31(14)23(10-30)6-7-23/h4-5,8,11-12,17H,6-7,9-10H2,1-3H3,(H,26,29)(H2,25,27,28).
What are the key properties of 1-[6-amino-8-(3-chloro-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-2-yl)spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopropane]-11-yl]-2-methylpropan-1-one?
1-[6-amino-8-(3-chloro-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-2-yl)spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopropane]-11-yl]-2-methylpropan-1-one has a molecular weight of 451.96 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-amino-8-(3-chloro-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-2-yl)spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopropane]-11-yl]-2-methylpropan-1-one is sourced from PubChem (CID 166885534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).