methyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylimino]-3-(4-phenylphenyl)-1,4-dihydroquinazolin-4-yl]acetate

C33H40N4O4 — CID 135906464

IUPACmethyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylimino]-3-(4-phenylphenyl)-1,4-dihydroquinazolin-4-yl]acetate
SMILESCOC(=O)CC1c2ccccc2N/C(=N\CCCCCNC(=O)OC(C)(C)C)N1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H40N4O4/c1-33(2,3)41-32(39)35-22-12-6-11-21-34-31-36-28-16-10-9-15-27(28)29(23-30(38)40-4)37(31)26-19-17-25(18-20-26)24-13-7-5-8-14-24/h5,7-10,13-20,29H,6,11-12,21-23H2,1-4H3,(H,34,36)(H,35,39)
InChIKeyPDYGWPOBXZQADF-UHFFFAOYSA-N
MW556.71 g/mol
LogP6.94
Rot. Bonds10

About methyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylimino]-3-(4-phenylphenyl)-1,4-dihydroquinazolin-4-yl]acetate

methyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylimino]-3-(4-phenylphenyl)-1,4-dihydroquinazolin-4-yl]acetate (PubChem CID 135906464) has the molecular formula C33H40N4O4 and a molecular weight of 556.71 g/mol. Its IUPAC name is methyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylimino]-3-(4-phenylphenyl)-1,4-dihydroquinazolin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylimino]-3-(4-phenylphenyl)-1,4-dihydroquinazolin-4-yl]acetate
PubChem CID135906464
Molecular FormulaC33H40N4O4
Molecular Weight556.71 g/mol
Exact Mass556.30
IUPAC Namemethyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylimino]-3-(4-phenylphenyl)-1,4-dihydroquinazolin-4-yl]acetate
SMILESCOC(=O)CC1c2ccccc2N/C(=N\CCCCCNC(=O)OC(C)(C)C)N1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H40N4O4/c1-33(2,3)41-32(39)35-22-12-6-11-21-34-31-36-28-16-10-9-15-27(28)29(23-30(38)40-4)37(31)26-19-17-25(18-20-26)24-13-7-5-8-14-24/h5,7-10,13-20,29H,6,11-12,21-23H2,1-4H3,(H,34,36)(H,35,39)
InChIKeyPDYGWPOBXZQADF-UHFFFAOYSA-N
XLogP6.94
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.71
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylimino]-3-(4-phenylphenyl)-1,4-dihydroquinazolin-4-yl]acetate?
The IUPAC name of methyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylimino]-3-(4-phenylphenyl)-1,4-dihydroquinazolin-4-yl]acetate (CID 135906464) is methyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylimino]-3-(4-phenylphenyl)-1,4-dihydroquinazolin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylimino]-3-(4-phenylphenyl)-1,4-dihydroquinazolin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylimino]-3-(4-phenylphenyl)-1,4-dihydroquinazolin-4-yl]acetate is COC(=O)CC1c2ccccc2N/C(=N\CCCCCNC(=O)OC(C)(C)C)N1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylimino]-3-(4-phenylphenyl)-1,4-dihydroquinazolin-4-yl]acetate?
The InChIKey is PDYGWPOBXZQADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O4/c1-33(2,3)41-32(39)35-22-12-6-11-21-34-31-36-28-16-10-9-15-27(28)29(23-30(38)40-4)37(31)26-19-17-25(18-20-26)24-13-7-5-8-14-24/h5,7-10,13-20,29H,6,11-12,21-23H2,1-4H3,(H,34,36)(H,35,39).
What are the key properties of methyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylimino]-3-(4-phenylphenyl)-1,4-dihydroquinazolin-4-yl]acetate?
methyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylimino]-3-(4-phenylphenyl)-1,4-dihydroquinazolin-4-yl]acetate has a molecular weight of 556.71 g/mol, XLogP of 6.94, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylimino]-3-(4-phenylphenyl)-1,4-dihydroquinazolin-4-yl]acetate is sourced from PubChem (CID 135906464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).