4-chloro-2-[[8-[(3-ethoxycarbonylcyclohexyl)amino]-3-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid

C32H40ClN7O8 — CID 129249928

IUPAC4-chloro-2-[[8-[(3-ethoxycarbonylcyclohexyl)amino]-3-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid
SMILESCCOC(=O)C1CCCC(Nc2nc3c(c(=O)n(Cc4cc5c(Cl)cccc5n4C(=O)O)c(=O)n3C)n2CCNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C32H40ClN7O8/c1-6-47-27(42)18-9-7-10-19(15-18)35-28-36-25-24(38(28)14-13-34-29(43)48-32(2,3)4)26(41)39(30(44)37(25)5)17-20-16-21-22(33)11-8-12-23(21)40(20)31(45)46/h8,11-12,16,18-19H,6-7,9-10,13-15,17H2,1-5H3,(H,34,43)(H,35,36)(H,45,46)
InChIKeyOYJYJLQUTTZBQF-UHFFFAOYSA-N
MW686.17 g/mol
LogP4.14
Rot. Bonds9

About 4-chloro-2-[[8-[(3-ethoxycarbonylcyclohexyl)amino]-3-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid

4-chloro-2-[[8-[(3-ethoxycarbonylcyclohexyl)amino]-3-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid (PubChem CID 129249928) has the molecular formula C32H40ClN7O8 and a molecular weight of 686.17 g/mol. Its IUPAC name is 4-chloro-2-[[8-[(3-ethoxycarbonylcyclohexyl)amino]-3-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid.

Molecular Properties

Compound Name4-chloro-2-[[8-[(3-ethoxycarbonylcyclohexyl)amino]-3-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid
PubChem CID129249928
Molecular FormulaC32H40ClN7O8
Molecular Weight686.17 g/mol
Exact Mass685.26
IUPAC Name4-chloro-2-[[8-[(3-ethoxycarbonylcyclohexyl)amino]-3-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid
SMILESCCOC(=O)C1CCCC(Nc2nc3c(c(=O)n(Cc4cc5c(Cl)cccc5n4C(=O)O)c(=O)n3C)n2CCNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C32H40ClN7O8/c1-6-47-27(42)18-9-7-10-19(15-18)35-28-36-25-24(38(28)14-13-34-29(43)48-32(2,3)4)26(41)39(30(44)37(25)5)17-20-16-21-22(33)11-8-12-23(21)40(20)31(45)46/h8,11-12,16,18-19H,6-7,9-10,13-15,17H2,1-5H3,(H,34,43)(H,35,36)(H,45,46)
InChIKeyOYJYJLQUTTZBQF-UHFFFAOYSA-N
XLogP4.14
TPSA180.71 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.17
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 4-chloro-2-[[8-[(3-ethoxycarbonylcyclohexyl)amino]-3-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[8-[(3-ethoxycarbonylcyclohexyl)amino]-3-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid?
The IUPAC name of 4-chloro-2-[[8-[(3-ethoxycarbonylcyclohexyl)amino]-3-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid (CID 129249928) is 4-chloro-2-[[8-[(3-ethoxycarbonylcyclohexyl)amino]-3-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid.
What is the SMILES notation for 4-chloro-2-[[8-[(3-ethoxycarbonylcyclohexyl)amino]-3-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid?
The canonical SMILES for 4-chloro-2-[[8-[(3-ethoxycarbonylcyclohexyl)amino]-3-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid is CCOC(=O)C1CCCC(Nc2nc3c(c(=O)n(Cc4cc5c(Cl)cccc5n4C(=O)O)c(=O)n3C)n2CCNC(=O)OC(C)(C)C)C1.
What is the InChIKey of 4-chloro-2-[[8-[(3-ethoxycarbonylcyclohexyl)amino]-3-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid?
The InChIKey is OYJYJLQUTTZBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClN7O8/c1-6-47-27(42)18-9-7-10-19(15-18)35-28-36-25-24(38(28)14-13-34-29(43)48-32(2,3)4)26(41)39(30(44)37(25)5)17-20-16-21-22(33)11-8-12-23(21)40(20)31(45)46/h8,11-12,16,18-19H,6-7,9-10,13-15,17H2,1-5H3,(H,34,43)(H,35,36)(H,45,46).
What are the key properties of 4-chloro-2-[[8-[(3-ethoxycarbonylcyclohexyl)amino]-3-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid?
4-chloro-2-[[8-[(3-ethoxycarbonylcyclohexyl)amino]-3-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid has a molecular weight of 686.17 g/mol, XLogP of 4.14, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[8-[(3-ethoxycarbonylcyclohexyl)amino]-3-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid is sourced from PubChem (CID 129249928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).