methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indole-7-carboxylate

C22H27N5O5 — CID 68517179

IUPACmethyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c1ncnc(N3CCOC(CNC(=O)OC(C)(C)C)C3)c12
InChIInChI=1S/C22H27N5O5/c1-22(2,3)32-21(29)23-10-14-11-27(7-8-31-14)19-17-15-6-5-13(20(28)30-4)9-16(15)26-18(17)24-12-25-19/h5-6,9,12,14H,7-8,10-11H2,1-4H3,(H,23,29)(H,24,25,26)
InChIKeyIPRIIHRXFOLGBC-UHFFFAOYSA-N
MW441.49 g/mol
LogP2.63
Rot. Bonds4

About methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indole-7-carboxylate

methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indole-7-carboxylate (PubChem CID 68517179) has the molecular formula C22H27N5O5 and a molecular weight of 441.49 g/mol. Its IUPAC name is methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indole-7-carboxylate
PubChem CID68517179
Molecular FormulaC22H27N5O5
Molecular Weight441.49 g/mol
Exact Mass441.20
IUPAC Namemethyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c1ncnc(N3CCOC(CNC(=O)OC(C)(C)C)C3)c12
InChIInChI=1S/C22H27N5O5/c1-22(2,3)32-21(29)23-10-14-11-27(7-8-31-14)19-17-15-6-5-13(20(28)30-4)9-16(15)26-18(17)24-12-25-19/h5-6,9,12,14H,7-8,10-11H2,1-4H3,(H,23,29)(H,24,25,26)
InChIKeyIPRIIHRXFOLGBC-UHFFFAOYSA-N
XLogP2.63
TPSA118.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indole-7-carboxylate?
The IUPAC name of methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indole-7-carboxylate (CID 68517179) is methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indole-7-carboxylate.
What is the SMILES notation for methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indole-7-carboxylate?
The canonical SMILES for methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indole-7-carboxylate is COC(=O)c1ccc2c(c1)[nH]c1ncnc(N3CCOC(CNC(=O)OC(C)(C)C)C3)c12.
What is the InChIKey of methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indole-7-carboxylate?
The InChIKey is IPRIIHRXFOLGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O5/c1-22(2,3)32-21(29)23-10-14-11-27(7-8-31-14)19-17-15-6-5-13(20(28)30-4)9-16(15)26-18(17)24-12-25-19/h5-6,9,12,14H,7-8,10-11H2,1-4H3,(H,23,29)(H,24,25,26).
What are the key properties of methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indole-7-carboxylate?
methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indole-7-carboxylate has a molecular weight of 441.49 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indole-7-carboxylate is sourced from PubChem (CID 68517179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).