tert-butyl N-[(1S)-1-(4-chloroquinazolin-2-yl)propyl]carbamate;(4-ethoxycarbonylphenyl)boronic acid;ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoate

C50H60BClN6O10 — CID 158313309

IUPACtert-butyl N-[(1S)-1-(4-chloroquinazolin-2-yl)propyl]carbamate;(4-ethoxycarbonylphenyl)boronic acid;ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2nc([C@H](CC)NC(=O)OC(C)(C)C)nc3ccccc23)cc1.CCOC(=O)c1ccc(B(O)O)cc1.CC[C@H](NC(=O)OC(C)(C)C)c1nc(Cl)c2ccccc2n1
InChIInChI=1S/C25H29N3O4.C16H20ClN3O2.C9H11BO4/c1-6-19(27-24(30)32-25(3,4)5)22-26-20-11-9-8-10-18(20)21(28-22)16-12-14-17(15-13-16)23(29)31-7-2;1-5-11(19-15(21)22-16(2,3)4)14-18-12-9-7-6-8-10(12)13(17)20-14;1-2-14-9(11)7-3-5-8(6-4-7)10(12)13/h8-15,19H,6-7H2,1-5H3,(H,27,30);6-9,11H,5H2,1-4H3,(H,19,21);3-6,12-13H,2H2,1H3/t19-;11-;/m00./s1
InChIKeyGNYGDTHEQYBECY-RGTUYHAZSA-N
MW951.33 g/mol
LogP9.25
Rot. Bonds12

About tert-butyl N-[(1S)-1-(4-chloroquinazolin-2-yl)propyl]carbamate;(4-ethoxycarbonylphenyl)boronic acid;ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoate

tert-butyl N-[(1S)-1-(4-chloroquinazolin-2-yl)propyl]carbamate;(4-ethoxycarbonylphenyl)boronic acid;ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoate (PubChem CID 158313309) has the molecular formula C50H60BClN6O10 and a molecular weight of 951.33 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(4-chloroquinazolin-2-yl)propyl]carbamate;(4-ethoxycarbonylphenyl)boronic acid;ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(4-chloroquinazolin-2-yl)propyl]carbamate;(4-ethoxycarbonylphenyl)boronic acid;ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoate
PubChem CID158313309
Molecular FormulaC50H60BClN6O10
Molecular Weight951.33 g/mol
Exact Mass950.42
IUPAC Nametert-butyl N-[(1S)-1-(4-chloroquinazolin-2-yl)propyl]carbamate;(4-ethoxycarbonylphenyl)boronic acid;ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2nc([C@H](CC)NC(=O)OC(C)(C)C)nc3ccccc23)cc1.CCOC(=O)c1ccc(B(O)O)cc1.CC[C@H](NC(=O)OC(C)(C)C)c1nc(Cl)c2ccccc2n1
InChIInChI=1S/C25H29N3O4.C16H20ClN3O2.C9H11BO4/c1-6-19(27-24(30)32-25(3,4)5)22-26-20-11-9-8-10-18(20)21(28-22)16-12-14-17(15-13-16)23(29)31-7-2;1-5-11(19-15(21)22-16(2,3)4)14-18-12-9-7-6-8-10(12)13(17)20-14;1-2-14-9(11)7-3-5-8(6-4-7)10(12)13/h8-15,19H,6-7H2,1-5H3,(H,27,30);6-9,11H,5H2,1-4H3,(H,19,21);3-6,12-13H,2H2,1H3/t19-;11-;/m00./s1
InChIKeyGNYGDTHEQYBECY-RGTUYHAZSA-N
XLogP9.25
TPSA221.28 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500951.33
LogP ≤ 59.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1S)-1-(4-chloroquinazolin-2-yl)propyl]carbamate;(4-ethoxycarbonylphenyl)boronic acid;ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 4-[[4-([6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidin-1-yl]carbonyl]benzoate
CID 118916023
Methyl 2-(2-chlorophenyl)-4-(4-ethoxycarbonylpiperazin-1-yl)quinazoline-7-carboxylate
CID 25130747
methyl 3-[4-[(2S)-2-[[2-amino-4-(4-methylpiperazin-1-yl)quinazoline-7-carbonyl]amino]-3-(dimethylamino)-3-oxopropyl]phenyl]benzoate
CID 59496565
Methyl 4-[[[6-chloro-2-(4-phenylpiperidin-1-yl)quinazolin-4-yl]amino]methyl]benzoate
CID 70037723
Methyl 3-[4-[2-[[2-amino-4-(4-methylpiperazin-1-yl)quinazoline-7-carbonyl]amino]-3-(dimethylamino)-3-oxopropyl]phenyl]benzoate
CID 72307876
ethyl 4-[(2S)-2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-3-(4-methoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate
CID 87409695
Ethyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-3-(4-methoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate
CID 87409697
[(4S)-4-[3-chloro-2-(4-propan-2-ylquinazolin-2-yl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl] N-methylcarbamate
CID 91152360
4-[2-[1-[(2-Methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoic acid
CID 137368245
ethyl 4-[[(11R)-11-(1-chloroethyl)-9-methyl-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-6-yl]methyl]benzoate
CID 143397700
4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoic acid
CID 146585704
ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoate
CID 146633563

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(4-chloroquinazolin-2-yl)propyl]carbamate;(4-ethoxycarbonylphenyl)boronic acid;ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoate?
The IUPAC name of tert-butyl N-[(1S)-1-(4-chloroquinazolin-2-yl)propyl]carbamate;(4-ethoxycarbonylphenyl)boronic acid;ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoate (CID 158313309) is tert-butyl N-[(1S)-1-(4-chloroquinazolin-2-yl)propyl]carbamate;(4-ethoxycarbonylphenyl)boronic acid;ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(4-chloroquinazolin-2-yl)propyl]carbamate;(4-ethoxycarbonylphenyl)boronic acid;ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoate?
The canonical SMILES for tert-butyl N-[(1S)-1-(4-chloroquinazolin-2-yl)propyl]carbamate;(4-ethoxycarbonylphenyl)boronic acid;ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoate is CCOC(=O)c1ccc(-c2nc([C@H](CC)NC(=O)OC(C)(C)C)nc3ccccc23)cc1.CCOC(=O)c1ccc(B(O)O)cc1.CC[C@H](NC(=O)OC(C)(C)C)c1nc(Cl)c2ccccc2n1.
What is the InChIKey of tert-butyl N-[(1S)-1-(4-chloroquinazolin-2-yl)propyl]carbamate;(4-ethoxycarbonylphenyl)boronic acid;ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoate?
The InChIKey is GNYGDTHEQYBECY-RGTUYHAZSA-N. The full InChI is InChI=1S/C25H29N3O4.C16H20ClN3O2.C9H11BO4/c1-6-19(27-24(30)32-25(3,4)5)22-26-20-11-9-8-10-18(20)21(28-22)16-12-14-17(15-13-16)23(29)31-7-2;1-5-11(19-15(21)22-16(2,3)4)14-18-12-9-7-6-8-10(12)13(17)20-14;1-2-14-9(11)7-3-5-8(6-4-7)10(12)13/h8-15,19H,6-7H2,1-5H3,(H,27,30);6-9,11H,5H2,1-4H3,(H,19,21);3-6,12-13H,2H2,1H3/t19-;11-;/m00./s1.
What are the key properties of tert-butyl N-[(1S)-1-(4-chloroquinazolin-2-yl)propyl]carbamate;(4-ethoxycarbonylphenyl)boronic acid;ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoate?
tert-butyl N-[(1S)-1-(4-chloroquinazolin-2-yl)propyl]carbamate;(4-ethoxycarbonylphenyl)boronic acid;ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoate has a molecular weight of 951.33 g/mol, XLogP of 9.25, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(4-chloroquinazolin-2-yl)propyl]carbamate;(4-ethoxycarbonylphenyl)boronic acid;ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoate is sourced from PubChem (CID 158313309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).