ethyl 2-[4-amino-2-(methoxymethoxy)-5-(methyliminomethyl)phenyl]-6-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-4-carboxylate

C32H42N6O6 — CID 177078848

IUPACethyl 2-[4-amino-2-(methoxymethoxy)-5-(methyliminomethyl)phenyl]-6-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-4-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(/C=N/C)c(N)cc2OCOC)nc2ccc(N3C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C3)cc12
InChIInChI=1S/C32H42N6O6/c1-9-42-30(39)28-23-13-22(37-16-19(2)38(20(3)17-37)31(40)44-32(4,5)6)10-11-26(23)35-29(36-28)24-12-21(15-34-7)25(33)14-27(24)43-18-41-8/h10-15,19-20H,9,16-18,33H2,1-8H3/b34-15+/t19-,20+
InChIKeyIRKCYKCHLLKZRX-YEUZYBQSSA-N
MW606.72 g/mol
LogP4.92
Rot. Bonds8

About ethyl 2-[4-amino-2-(methoxymethoxy)-5-(methyliminomethyl)phenyl]-6-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-4-carboxylate

ethyl 2-[4-amino-2-(methoxymethoxy)-5-(methyliminomethyl)phenyl]-6-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-4-carboxylate (PubChem CID 177078848) has the molecular formula C32H42N6O6 and a molecular weight of 606.72 g/mol. Its IUPAC name is ethyl 2-[4-amino-2-(methoxymethoxy)-5-(methyliminomethyl)phenyl]-6-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-amino-2-(methoxymethoxy)-5-(methyliminomethyl)phenyl]-6-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-4-carboxylate
PubChem CID177078848
Molecular FormulaC32H42N6O6
Molecular Weight606.72 g/mol
Exact Mass606.32
IUPAC Nameethyl 2-[4-amino-2-(methoxymethoxy)-5-(methyliminomethyl)phenyl]-6-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-4-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(/C=N/C)c(N)cc2OCOC)nc2ccc(N3C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C3)cc12
InChIInChI=1S/C32H42N6O6/c1-9-42-30(39)28-23-13-22(37-16-19(2)38(20(3)17-37)31(40)44-32(4,5)6)10-11-26(23)35-29(36-28)24-12-21(15-34-7)25(33)14-27(24)43-18-41-8/h10-15,19-20H,9,16-18,33H2,1-8H3/b34-15+/t19-,20+
InChIKeyIRKCYKCHLLKZRX-YEUZYBQSSA-N
XLogP4.92
TPSA141.70 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.72
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 2-[4-amino-2-(methoxymethoxy)-5-(methyliminomethyl)phenyl]-6-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-4-carboxylate with MolForge

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Related Compounds

ethyl 2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-4,7-diazaspiro[2.5]octan-7-yl]quinazoline-4-carboxylate
CID 168976930
tert-butyl 4-(4-amino-3-hydroxyphenyl)-2,6-dimethylpiperazine-1-carboxylate
CID 156708851
tert-butyl (2R,6S)-4-[8-fluoro-2-[6-(methoxymethoxy)-2-methylindazol-5-yl]quinolin-6-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 168977509
tert-butyl (2S,6R)-4-(6-amino-3-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate
CID 168895169
tert-butyl (2S,6R)-4-[6-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]pyrido[2,3-b]pyrazin-2-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 168978776
tert-butyl (2S,6S)-4-[8-fluoro-2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]quinolin-6-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 168978237
tert-butyl (2S,6R)-2,6-dimethyl-4-(2-methylpyrimidin-5-yl)piperazine-1-carboxylate
CID 156524124
tert-butyl 4-(4-tert-butylphenyl)-2,6-dimethylpiperazine-1-carboxylate
CID 129258263
tert-butyl (2R,6R)-4-[4-amino-3-[C-(2-hydroxyethylcarbamoyl)-N-methylcarbonimidoyl]phenyl]-2,6-dimethylpiperazine-1-carboxylate
CID 174088895
tert-butyl 2-ethyl-4-[6-[6-(methoxymethoxy)-2-methylindazol-5-yl]-1,5-naphthyridin-2-yl]piperazine-1-carboxylate
CID 169082148
tert-butyl (2S,6R)-4-(5,7-dichloro-1,8-naphthyridin-3-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 168978957
tert-butyl (2R,6S)-4-(2,4-dichloro-8-methylquinolin-6-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 168977580

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-amino-2-(methoxymethoxy)-5-(methyliminomethyl)phenyl]-6-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-4-carboxylate?
The IUPAC name of ethyl 2-[4-amino-2-(methoxymethoxy)-5-(methyliminomethyl)phenyl]-6-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-4-carboxylate (CID 177078848) is ethyl 2-[4-amino-2-(methoxymethoxy)-5-(methyliminomethyl)phenyl]-6-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-4-carboxylate.
What is the SMILES notation for ethyl 2-[4-amino-2-(methoxymethoxy)-5-(methyliminomethyl)phenyl]-6-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-4-carboxylate?
The canonical SMILES for ethyl 2-[4-amino-2-(methoxymethoxy)-5-(methyliminomethyl)phenyl]-6-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-4-carboxylate is CCOC(=O)c1nc(-c2cc(/C=N/C)c(N)cc2OCOC)nc2ccc(N3C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C3)cc12.
What is the InChIKey of ethyl 2-[4-amino-2-(methoxymethoxy)-5-(methyliminomethyl)phenyl]-6-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-4-carboxylate?
The InChIKey is IRKCYKCHLLKZRX-YEUZYBQSSA-N. The full InChI is InChI=1S/C32H42N6O6/c1-9-42-30(39)28-23-13-22(37-16-19(2)38(20(3)17-37)31(40)44-32(4,5)6)10-11-26(23)35-29(36-28)24-12-21(15-34-7)25(33)14-27(24)43-18-41-8/h10-15,19-20H,9,16-18,33H2,1-8H3/b34-15+/t19-,20+.
What are the key properties of ethyl 2-[4-amino-2-(methoxymethoxy)-5-(methyliminomethyl)phenyl]-6-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-4-carboxylate?
ethyl 2-[4-amino-2-(methoxymethoxy)-5-(methyliminomethyl)phenyl]-6-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-4-carboxylate has a molecular weight of 606.72 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-amino-2-(methoxymethoxy)-5-(methyliminomethyl)phenyl]-6-[(3R,5S)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-4-carboxylate is sourced from PubChem (CID 177078848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).