methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indol-3-ium-7-carboxylate

C22H28N5O5+ — CID 123417911

IUPACmethyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indol-3-ium-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c1nc[nH+]c(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)/p+1
InChIKeyIPRIIHRXFOLGBC-UHFFFAOYSA-O
MW442.50 g/mol
LogP2.05
Rot. Bonds4

About methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indol-3-ium-7-carboxylate

methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indol-3-ium-7-carboxylate (PubChem CID 123417911) has the molecular formula C22H28N5O5+ and a molecular weight of 442.50 g/mol. Its IUPAC name is methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indol-3-ium-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indol-3-ium-7-carboxylate
PubChem CID123417911
Molecular FormulaC22H28N5O5+
Molecular Weight442.50 g/mol
Exact Mass442.21
IUPAC Namemethyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indol-3-ium-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c1nc[nH+]c(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)/p+1
InChIKeyIPRIIHRXFOLGBC-UHFFFAOYSA-O
XLogP2.05
TPSA119.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indol-3-ium-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-(5-acrylamido-2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 118705186
ethyl 4-[4-methyl-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599594
Jak3-IN-6
CID 89629876
methyl 3-[[4-(aminomethyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189152
prop-2-ynyl 3-[[4-[(dimethylamino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189162
ethyl 4-[4-fluoro-3-(2-fluoroprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71571570
ethyl 4-[3-[(3-oxocyclopentene-1-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599327
ethyl 4-[3-fluoro-5-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599329
ethyl 4-[3-(2-bromoprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599411
ethyl 4-[3-(but-2-ynoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599413
ethyl 4-{3-[(2-fluoroacryloyl)amino]phenyl}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599414
ethyl 4-[2-(2-methylprop-2-enoylamino)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599415

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]indol-3-ium-7-carboxylate?
The IUPAC name of methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indol-3-ium-7-carboxylate (CID 123417911) is methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indol-3-ium-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]indol-3-ium-7-carboxylate?
The canonical SMILES for methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indol-3-ium-7-carboxylate is COC(=O)c1ccc2c(c1)[nH]c1nc[nH+]c(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]indol-3-ium-7-carboxylate?
The InChIKey is IPRIIHRXFOLGBC-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indol-3-ium-7-carboxylate?
methyl 4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]-9H-pyrimido[4,5-b]indol-3-ium-7-carboxylate has a molecular weight of 442.50 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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]indol-3-ium-7-carboxylate is sourced from PubChem (CID 123417911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).