ethyl 2-[[4-[4-[5-[2-[6-amino-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-2-yl]cyclopropyl]-2-methoxyphenyl]piperidin-1-yl]-2-cyclopropylquinazolin-6-yl]amino]acetate

C50H56N8O4 — CID 155283711

IUPACethyl 2-[[4-[4-[5-[2-[6-amino-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-2-yl]cyclopropyl]-2-methoxyphenyl]piperidin-1-yl]-2-cyclopropylquinazolin-6-yl]amino]acetate
SMILESCCOC(=O)CNc1ccc2nc(C3CC3)nc(N3CCC(c4cc(C5CC5c5nc(N6CCC(c7ccccc7OC)CC6)c6cc(N)ccc6n5)ccc4OC)CC3)c2c1
InChIInChI=1S/C50H56N8O4/c1-4-62-46(59)29-52-35-13-15-43-41(27-35)50(55-47(53-43)32-9-10-32)58-23-19-31(20-24-58)38-25-33(11-16-45(38)61-3)37-28-39(37)48-54-42-14-12-34(51)26-40(42)49(56-48)57-21-17-30(18-22-57)36-7-5-6-8-44(36)60-2/h5-8,11-16,25-27,30-32,37,39,52H,4,9-10,17-24,28-29,51H2,1-3H3
InChIKeyQUFJQHSBCCUEOI-UHFFFAOYSA-N
MW833.05 g/mol
LogP9.06
Rot. Bonds13

About ethyl 2-[[4-[4-[5-[2-[6-amino-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-2-yl]cyclopropyl]-2-methoxyphenyl]piperidin-1-yl]-2-cyclopropylquinazolin-6-yl]amino]acetate

ethyl 2-[[4-[4-[5-[2-[6-amino-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-2-yl]cyclopropyl]-2-methoxyphenyl]piperidin-1-yl]-2-cyclopropylquinazolin-6-yl]amino]acetate (PubChem CID 155283711) has the molecular formula C50H56N8O4 and a molecular weight of 833.05 g/mol. Its IUPAC name is ethyl 2-[[4-[4-[5-[2-[6-amino-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-2-yl]cyclopropyl]-2-methoxyphenyl]piperidin-1-yl]-2-cyclopropylquinazolin-6-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[4-[5-[2-[6-amino-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-2-yl]cyclopropyl]-2-methoxyphenyl]piperidin-1-yl]-2-cyclopropylquinazolin-6-yl]amino]acetate
PubChem CID155283711
Molecular FormulaC50H56N8O4
Molecular Weight833.05 g/mol
Exact Mass832.44
IUPAC Nameethyl 2-[[4-[4-[5-[2-[6-amino-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-2-yl]cyclopropyl]-2-methoxyphenyl]piperidin-1-yl]-2-cyclopropylquinazolin-6-yl]amino]acetate
SMILESCCOC(=O)CNc1ccc2nc(C3CC3)nc(N3CCC(c4cc(C5CC5c5nc(N6CCC(c7ccccc7OC)CC6)c6cc(N)ccc6n5)ccc4OC)CC3)c2c1
InChIInChI=1S/C50H56N8O4/c1-4-62-46(59)29-52-35-13-15-43-41(27-35)50(55-47(53-43)32-9-10-32)58-23-19-31(20-24-58)38-25-33(11-16-45(38)61-3)37-28-39(37)48-54-42-14-12-34(51)26-40(42)49(56-48)57-21-17-30(18-22-57)36-7-5-6-8-44(36)60-2/h5-8,11-16,25-27,30-32,37,39,52H,4,9-10,17-24,28-29,51H2,1-3H3
InChIKeyQUFJQHSBCCUEOI-UHFFFAOYSA-N
XLogP9.06
TPSA140.85 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.05
LogP ≤ 59.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze ethyl 2-[[4-[4-[5-[2-[6-amino-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-2-yl]cyclopropyl]-2-methoxyphenyl]piperidin-1-yl]-2-cyclopropylquinazolin-6-yl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[4-[5-[2-[6-amino-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-2-yl]cyclopropyl]-2-methoxyphenyl]piperidin-1-yl]-2-cyclopropylquinazolin-6-yl]amino]acetate?
The IUPAC name of ethyl 2-[[4-[4-[5-[2-[6-amino-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-2-yl]cyclopropyl]-2-methoxyphenyl]piperidin-1-yl]-2-cyclopropylquinazolin-6-yl]amino]acetate (CID 155283711) is ethyl 2-[[4-[4-[5-[2-[6-amino-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-2-yl]cyclopropyl]-2-methoxyphenyl]piperidin-1-yl]-2-cyclopropylquinazolin-6-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[[4-[4-[5-[2-[6-amino-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-2-yl]cyclopropyl]-2-methoxyphenyl]piperidin-1-yl]-2-cyclopropylquinazolin-6-yl]amino]acetate?
The canonical SMILES for ethyl 2-[[4-[4-[5-[2-[6-amino-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-2-yl]cyclopropyl]-2-methoxyphenyl]piperidin-1-yl]-2-cyclopropylquinazolin-6-yl]amino]acetate is CCOC(=O)CNc1ccc2nc(C3CC3)nc(N3CCC(c4cc(C5CC5c5nc(N6CCC(c7ccccc7OC)CC6)c6cc(N)ccc6n5)ccc4OC)CC3)c2c1.
What is the InChIKey of ethyl 2-[[4-[4-[5-[2-[6-amino-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-2-yl]cyclopropyl]-2-methoxyphenyl]piperidin-1-yl]-2-cyclopropylquinazolin-6-yl]amino]acetate?
The InChIKey is QUFJQHSBCCUEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56N8O4/c1-4-62-46(59)29-52-35-13-15-43-41(27-35)50(55-47(53-43)32-9-10-32)58-23-19-31(20-24-58)38-25-33(11-16-45(38)61-3)37-28-39(37)48-54-42-14-12-34(51)26-40(42)49(56-48)57-21-17-30(18-22-57)36-7-5-6-8-44(36)60-2/h5-8,11-16,25-27,30-32,37,39,52H,4,9-10,17-24,28-29,51H2,1-3H3.
What are the key properties of ethyl 2-[[4-[4-[5-[2-[6-amino-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-2-yl]cyclopropyl]-2-methoxyphenyl]piperidin-1-yl]-2-cyclopropylquinazolin-6-yl]amino]acetate?
ethyl 2-[[4-[4-[5-[2-[6-amino-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-2-yl]cyclopropyl]-2-methoxyphenyl]piperidin-1-yl]-2-cyclopropylquinazolin-6-yl]amino]acetate has a molecular weight of 833.05 g/mol, XLogP of 9.06, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[4-[5-[2-[6-amino-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-2-yl]cyclopropyl]-2-methoxyphenyl]piperidin-1-yl]-2-cyclopropylquinazolin-6-yl]amino]acetate is sourced from PubChem (CID 155283711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).