methyl 3,5-dichloro-4-[5-(2-chlorophenyl)-2-oxo-7-[(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3,4-dihydroquinazolin-1-yl]benzoate

C31H31Cl3N4O3 — CID 10211103

IUPACmethyl 3,5-dichloro-4-[5-(2-chlorophenyl)-2-oxo-7-[(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3,4-dihydroquinazolin-1-yl]benzoate
SMILESCOC(=O)c1cc(Cl)c(N2C(=O)NCc3c(-c4ccccc4Cl)cc(CN4CC5CC4CN5C(C)C)cc32)c(Cl)c1
InChIInChI=1S/C31H31Cl3N4O3/c1-17(2)37-16-20-12-21(37)15-36(20)14-18-8-23(22-6-4-5-7-25(22)32)24-13-35-31(40)38(28(24)9-18)29-26(33)10-19(11-27(29)34)30(39)41-3/h4-11,17,20-21H,12-16H2,1-3H3,(H,35,40)
InChIKeyURFRUTMMHMDWKZ-UHFFFAOYSA-N
MW613.97 g/mol
LogP7.13
Rot. Bonds6

About methyl 3,5-dichloro-4-[5-(2-chlorophenyl)-2-oxo-7-[(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3,4-dihydroquinazolin-1-yl]benzoate

methyl 3,5-dichloro-4-[5-(2-chlorophenyl)-2-oxo-7-[(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3,4-dihydroquinazolin-1-yl]benzoate (PubChem CID 10211103) has the molecular formula C31H31Cl3N4O3 and a molecular weight of 613.97 g/mol. Its IUPAC name is methyl 3,5-dichloro-4-[5-(2-chlorophenyl)-2-oxo-7-[(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3,4-dihydroquinazolin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3,5-dichloro-4-[5-(2-chlorophenyl)-2-oxo-7-[(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3,4-dihydroquinazolin-1-yl]benzoate
PubChem CID10211103
Molecular FormulaC31H31Cl3N4O3
Molecular Weight613.97 g/mol
Exact Mass612.15
IUPAC Namemethyl 3,5-dichloro-4-[5-(2-chlorophenyl)-2-oxo-7-[(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3,4-dihydroquinazolin-1-yl]benzoate
SMILESCOC(=O)c1cc(Cl)c(N2C(=O)NCc3c(-c4ccccc4Cl)cc(CN4CC5CC4CN5C(C)C)cc32)c(Cl)c1
InChIInChI=1S/C31H31Cl3N4O3/c1-17(2)37-16-20-12-21(37)15-36(20)14-18-8-23(22-6-4-5-7-25(22)32)24-13-35-31(40)38(28(24)9-18)29-26(33)10-19(11-27(29)34)30(39)41-3/h4-11,17,20-21H,12-16H2,1-3H3,(H,35,40)
InChIKeyURFRUTMMHMDWKZ-UHFFFAOYSA-N
XLogP7.13
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.97
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3,5-dichloro-4-[5-(2-chlorophenyl)-2-oxo-7-[(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3,4-dihydroquinazolin-1-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dichloro-4-[5-(2-chlorophenyl)-2-oxo-7-[(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3,4-dihydroquinazolin-1-yl]benzoate?
The IUPAC name of methyl 3,5-dichloro-4-[5-(2-chlorophenyl)-2-oxo-7-[(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3,4-dihydroquinazolin-1-yl]benzoate (CID 10211103) is methyl 3,5-dichloro-4-[5-(2-chlorophenyl)-2-oxo-7-[(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3,4-dihydroquinazolin-1-yl]benzoate.
What is the SMILES notation for methyl 3,5-dichloro-4-[5-(2-chlorophenyl)-2-oxo-7-[(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3,4-dihydroquinazolin-1-yl]benzoate?
The canonical SMILES for methyl 3,5-dichloro-4-[5-(2-chlorophenyl)-2-oxo-7-[(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3,4-dihydroquinazolin-1-yl]benzoate is COC(=O)c1cc(Cl)c(N2C(=O)NCc3c(-c4ccccc4Cl)cc(CN4CC5CC4CN5C(C)C)cc32)c(Cl)c1.
What is the InChIKey of methyl 3,5-dichloro-4-[5-(2-chlorophenyl)-2-oxo-7-[(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3,4-dihydroquinazolin-1-yl]benzoate?
The InChIKey is URFRUTMMHMDWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl3N4O3/c1-17(2)37-16-20-12-21(37)15-36(20)14-18-8-23(22-6-4-5-7-25(22)32)24-13-35-31(40)38(28(24)9-18)29-26(33)10-19(11-27(29)34)30(39)41-3/h4-11,17,20-21H,12-16H2,1-3H3,(H,35,40).
What are the key properties of methyl 3,5-dichloro-4-[5-(2-chlorophenyl)-2-oxo-7-[(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3,4-dihydroquinazolin-1-yl]benzoate?
methyl 3,5-dichloro-4-[5-(2-chlorophenyl)-2-oxo-7-[(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3,4-dihydroquinazolin-1-yl]benzoate has a molecular weight of 613.97 g/mol, XLogP of 7.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dichloro-4-[5-(2-chlorophenyl)-2-oxo-7-[(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3,4-dihydroquinazolin-1-yl]benzoate is sourced from PubChem (CID 10211103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).