3-[[11-(dicyclopropylcarbamoyl)-10-ethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-7-yl]-methylamino]-1-methylpyrazole-5-carboxylic acid

C23H26N8O3 — CID 123428218

IUPAC3-[[11-(dicyclopropylcarbamoyl)-10-ethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-7-yl]-methylamino]-1-methylpyrazole-5-carboxylic acid
SMILESCCn1c(C(=O)N(C2CC2)C2CC2)cc2c3nc[nH]c3c(N(C)c3cc(C(=O)O)n(C)n3)nc21
InChIInChI=1S/C23H26N8O3/c1-4-30-15(22(32)31(12-5-6-12)13-7-8-13)9-14-18-19(25-11-24-18)21(26-20(14)30)28(2)17-10-16(23(33)34)29(3)27-17/h9-13H,4-8H2,1-3H3,(H,24,25)(H,33,34)
InChIKeyCJVGPKDINNQFHM-UHFFFAOYSA-N
MW462.51 g/mol
LogP2.90
Rot. Bonds7

About 3-[[11-(dicyclopropylcarbamoyl)-10-ethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-7-yl]-methylamino]-1-methylpyrazole-5-carboxylic acid

3-[[11-(dicyclopropylcarbamoyl)-10-ethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-7-yl]-methylamino]-1-methylpyrazole-5-carboxylic acid (PubChem CID 123428218) has the molecular formula C23H26N8O3 and a molecular weight of 462.51 g/mol. Its IUPAC name is 3-[[11-(dicyclopropylcarbamoyl)-10-ethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-7-yl]-methylamino]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[11-(dicyclopropylcarbamoyl)-10-ethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-7-yl]-methylamino]-1-methylpyrazole-5-carboxylic acid
PubChem CID123428218
Molecular FormulaC23H26N8O3
Molecular Weight462.51 g/mol
Exact Mass462.21
IUPAC Name3-[[11-(dicyclopropylcarbamoyl)-10-ethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-7-yl]-methylamino]-1-methylpyrazole-5-carboxylic acid
SMILESCCn1c(C(=O)N(C2CC2)C2CC2)cc2c3nc[nH]c3c(N(C)c3cc(C(=O)O)n(C)n3)nc21
InChIInChI=1S/C23H26N8O3/c1-4-30-15(22(32)31(12-5-6-12)13-7-8-13)9-14-18-19(25-11-24-18)21(26-20(14)30)28(2)17-10-16(23(33)34)29(3)27-17/h9-13H,4-8H2,1-3H3,(H,24,25)(H,33,34)
InChIKeyCJVGPKDINNQFHM-UHFFFAOYSA-N
XLogP2.90
TPSA125.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[11-(dicyclopropylcarbamoyl)-10-ethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-7-yl]-methylamino]-1-methylpyrazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[11-(dicyclopropylcarbamoyl)-10-ethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-7-yl]-methylamino]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 3-[[11-(dicyclopropylcarbamoyl)-10-ethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-7-yl]-methylamino]-1-methylpyrazole-5-carboxylic acid (CID 123428218) is 3-[[11-(dicyclopropylcarbamoyl)-10-ethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-7-yl]-methylamino]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[[11-(dicyclopropylcarbamoyl)-10-ethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-7-yl]-methylamino]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-[[11-(dicyclopropylcarbamoyl)-10-ethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-7-yl]-methylamino]-1-methylpyrazole-5-carboxylic acid is CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3nc[nH]c3c(N(C)c3cc(C(=O)O)n(C)n3)nc21.
What is the InChIKey of 3-[[11-(dicyclopropylcarbamoyl)-10-ethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-7-yl]-methylamino]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is CJVGPKDINNQFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O3/c1-4-30-15(22(32)31(12-5-6-12)13-7-8-13)9-14-18-19(25-11-24-18)21(26-20(14)30)28(2)17-10-16(23(33)34)29(3)27-17/h9-13H,4-8H2,1-3H3,(H,24,25)(H,33,34).
What are the key properties of 3-[[11-(dicyclopropylcarbamoyl)-10-ethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-7-yl]-methylamino]-1-methylpyrazole-5-carboxylic acid?
3-[[11-(dicyclopropylcarbamoyl)-10-ethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-7-yl]-methylamino]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 462.51 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[11-(dicyclopropylcarbamoyl)-10-ethyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-7-yl]-methylamino]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 123428218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).