ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoate

C25H29N3O4 — CID 146633563

IUPACethyl 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
InChIInChI=1S/C25H29N3O4/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/h8-15,19H,6-7H2,1-5H3,(H,27,30)/t19-/m0/s1
InChIKeyVDNWTOLSRLRBMU-IBGZPJMESA-N
MW435.52 g/mol
LogP5.45
Rot. Bonds6

About ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoate

ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoate (PubChem CID 146633563) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoate
PubChem CID146633563
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Nameethyl 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
InChIInChI=1S/C25H29N3O4/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/h8-15,19H,6-7H2,1-5H3,(H,27,30)/t19-/m0/s1
InChIKeyVDNWTOLSRLRBMU-IBGZPJMESA-N
XLogP5.45
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoate?
The IUPAC name of ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoate (CID 146633563) is ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoate.
What is the SMILES notation for ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoate?
The canonical SMILES for 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.
What is the InChIKey of ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoate?
The InChIKey is VDNWTOLSRLRBMU-IBGZPJMESA-N. The full InChI is InChI=1S/C25H29N3O4/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/h8-15,19H,6-7H2,1-5H3,(H,27,30)/t19-/m0/s1.
What are the key properties of ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoate?
ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoate has a molecular weight of 435.52 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoate is sourced from PubChem (CID 146633563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).