methyl 2-(2,5-dimethylpyrazol-3-yl)-8-(1-morpholin-3-ylpropoxy)-9H-pyrimido[4,5-b]indole-6-carboxylate

C24H28N6O4 — CID 175116856

IUPACmethyl 2-(2,5-dimethylpyrazol-3-yl)-8-(1-morpholin-3-ylpropoxy)-9H-pyrimido[4,5-b]indole-6-carboxylate
SMILESCCC(Oc1cc(C(=O)OC)cc2c1[nH]c1nc(-c3cc(C)nn3C)ncc12)C1COCCN1
InChIInChI=1S/C24H28N6O4/c1-5-19(17-12-33-7-6-25-17)34-20-10-14(24(31)32-4)9-15-16-11-26-23(28-22(16)27-21(15)20)18-8-13(2)29-30(18)3/h8-11,17,19,25H,5-7,12H2,1-4H3,(H,26,27,28)
InChIKeyBGLGPDILYBZFIU-UHFFFAOYSA-N
MW464.53 g/mol
LogP2.75
Rot. Bonds6

About methyl 2-(2,5-dimethylpyrazol-3-yl)-8-(1-morpholin-3-ylpropoxy)-9H-pyrimido[4,5-b]indole-6-carboxylate

methyl 2-(2,5-dimethylpyrazol-3-yl)-8-(1-morpholin-3-ylpropoxy)-9H-pyrimido[4,5-b]indole-6-carboxylate (PubChem CID 175116856) has the molecular formula C24H28N6O4 and a molecular weight of 464.53 g/mol. Its IUPAC name is methyl 2-(2,5-dimethylpyrazol-3-yl)-8-(1-morpholin-3-ylpropoxy)-9H-pyrimido[4,5-b]indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,5-dimethylpyrazol-3-yl)-8-(1-morpholin-3-ylpropoxy)-9H-pyrimido[4,5-b]indole-6-carboxylate
PubChem CID175116856
Molecular FormulaC24H28N6O4
Molecular Weight464.53 g/mol
Exact Mass464.22
IUPAC Namemethyl 2-(2,5-dimethylpyrazol-3-yl)-8-(1-morpholin-3-ylpropoxy)-9H-pyrimido[4,5-b]indole-6-carboxylate
SMILESCCC(Oc1cc(C(=O)OC)cc2c1[nH]c1nc(-c3cc(C)nn3C)ncc12)C1COCCN1
InChIInChI=1S/C24H28N6O4/c1-5-19(17-12-33-7-6-25-17)34-20-10-14(24(31)32-4)9-15-16-11-26-23(28-22(16)27-21(15)20)18-8-13(2)29-30(18)3/h8-11,17,19,25H,5-7,12H2,1-4H3,(H,26,27,28)
InChIKeyBGLGPDILYBZFIU-UHFFFAOYSA-N
XLogP2.75
TPSA116.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,5-dimethylpyrazol-3-yl)-8-(1-morpholin-3-ylpropoxy)-9H-pyrimido[4,5-b]indole-6-carboxylate?
The IUPAC name of methyl 2-(2,5-dimethylpyrazol-3-yl)-8-(1-morpholin-3-ylpropoxy)-9H-pyrimido[4,5-b]indole-6-carboxylate (CID 175116856) is methyl 2-(2,5-dimethylpyrazol-3-yl)-8-(1-morpholin-3-ylpropoxy)-9H-pyrimido[4,5-b]indole-6-carboxylate.
What is the SMILES notation for methyl 2-(2,5-dimethylpyrazol-3-yl)-8-(1-morpholin-3-ylpropoxy)-9H-pyrimido[4,5-b]indole-6-carboxylate?
The canonical SMILES for methyl 2-(2,5-dimethylpyrazol-3-yl)-8-(1-morpholin-3-ylpropoxy)-9H-pyrimido[4,5-b]indole-6-carboxylate is CCC(Oc1cc(C(=O)OC)cc2c1[nH]c1nc(-c3cc(C)nn3C)ncc12)C1COCCN1.
What is the InChIKey of methyl 2-(2,5-dimethylpyrazol-3-yl)-8-(1-morpholin-3-ylpropoxy)-9H-pyrimido[4,5-b]indole-6-carboxylate?
The InChIKey is BGLGPDILYBZFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O4/c1-5-19(17-12-33-7-6-25-17)34-20-10-14(24(31)32-4)9-15-16-11-26-23(28-22(16)27-21(15)20)18-8-13(2)29-30(18)3/h8-11,17,19,25H,5-7,12H2,1-4H3,(H,26,27,28).
What are the key properties of methyl 2-(2,5-dimethylpyrazol-3-yl)-8-(1-morpholin-3-ylpropoxy)-9H-pyrimido[4,5-b]indole-6-carboxylate?
methyl 2-(2,5-dimethylpyrazol-3-yl)-8-(1-morpholin-3-ylpropoxy)-9H-pyrimido[4,5-b]indole-6-carboxylate has a molecular weight of 464.53 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,5-dimethylpyrazol-3-yl)-8-(1-morpholin-3-ylpropoxy)-9H-pyrimido[4,5-b]indole-6-carboxylate is sourced from PubChem (CID 175116856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).