(4-acetyloxy-11-ethyl-6,8,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(2-methyl-4-oxoquinazolin-3-yl)benzoate

C42H51N3O8 — CID 72995594

IUPAC(4-acetyloxy-11-ethyl-6,8,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(2-methyl-4-oxoquinazolin-3-yl)benzoate
SMILESCCN1CC2(COC(=O)c3ccccc3-n3c(C)nc4ccccc4c3=O)CCC(OC)C34C5CC6C(OC)CC(OC)(C(CC23)C14)C5C6OC(C)=O
InChIInChI=1S/C42H51N3O8/c1-7-44-21-40(22-52-39(48)26-13-9-11-15-31(26)45-23(2)43-30-14-10-8-12-25(30)38(45)47)17-16-34(50-5)42-28-18-27-32(49-4)20-41(51-6,29(37(42)44)19-33(40)42)35(28)36(27)53-24(3)46/h8-15,27-29,32-37H,7,16-22H2,1-6H3
InChIKeyTZKIVQUVCCNCGF-UHFFFAOYSA-N
MW725.88 g/mol
LogP4.97
Rot. Bonds9

About (4-acetyloxy-11-ethyl-6,8,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(2-methyl-4-oxoquinazolin-3-yl)benzoate

(4-acetyloxy-11-ethyl-6,8,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(2-methyl-4-oxoquinazolin-3-yl)benzoate (PubChem CID 72995594) has the molecular formula C42H51N3O8 and a molecular weight of 725.88 g/mol. Its IUPAC name is (4-acetyloxy-11-ethyl-6,8,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(2-methyl-4-oxoquinazolin-3-yl)benzoate.

Molecular Properties

Compound Name(4-acetyloxy-11-ethyl-6,8,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(2-methyl-4-oxoquinazolin-3-yl)benzoate
PubChem CID72995594
Molecular FormulaC42H51N3O8
Molecular Weight725.88 g/mol
Exact Mass725.37
IUPAC Name(4-acetyloxy-11-ethyl-6,8,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(2-methyl-4-oxoquinazolin-3-yl)benzoate
SMILESCCN1CC2(COC(=O)c3ccccc3-n3c(C)nc4ccccc4c3=O)CCC(OC)C34C5CC6C(OC)CC(OC)(C(CC23)C14)C5C6OC(C)=O
InChIInChI=1S/C42H51N3O8/c1-7-44-21-40(22-52-39(48)26-13-9-11-15-31(26)45-23(2)43-30-14-10-8-12-25(30)38(45)47)17-16-34(50-5)42-28-18-27-32(49-4)20-41(51-6,29(37(42)44)19-33(40)42)35(28)36(27)53-24(3)46/h8-15,27-29,32-37H,7,16-22H2,1-6H3
InChIKeyTZKIVQUVCCNCGF-UHFFFAOYSA-N
XLogP4.97
TPSA118.42 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.88
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze (4-acetyloxy-11-ethyl-6,8,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(2-methyl-4-oxoquinazolin-3-yl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-11-ethyl-6,8,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(2-methyl-4-oxoquinazolin-3-yl)benzoate?
The IUPAC name of (4-acetyloxy-11-ethyl-6,8,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(2-methyl-4-oxoquinazolin-3-yl)benzoate (CID 72995594) is (4-acetyloxy-11-ethyl-6,8,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(2-methyl-4-oxoquinazolin-3-yl)benzoate.
What is the SMILES notation for (4-acetyloxy-11-ethyl-6,8,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(2-methyl-4-oxoquinazolin-3-yl)benzoate?
The canonical SMILES for (4-acetyloxy-11-ethyl-6,8,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(2-methyl-4-oxoquinazolin-3-yl)benzoate is CCN1CC2(COC(=O)c3ccccc3-n3c(C)nc4ccccc4c3=O)CCC(OC)C34C5CC6C(OC)CC(OC)(C(CC23)C14)C5C6OC(C)=O.
What is the InChIKey of (4-acetyloxy-11-ethyl-6,8,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(2-methyl-4-oxoquinazolin-3-yl)benzoate?
The InChIKey is TZKIVQUVCCNCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51N3O8/c1-7-44-21-40(22-52-39(48)26-13-9-11-15-31(26)45-23(2)43-30-14-10-8-12-25(30)38(45)47)17-16-34(50-5)42-28-18-27-32(49-4)20-41(51-6,29(37(42)44)19-33(40)42)35(28)36(27)53-24(3)46/h8-15,27-29,32-37H,7,16-22H2,1-6H3.
What are the key properties of (4-acetyloxy-11-ethyl-6,8,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(2-methyl-4-oxoquinazolin-3-yl)benzoate?
(4-acetyloxy-11-ethyl-6,8,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(2-methyl-4-oxoquinazolin-3-yl)benzoate has a molecular weight of 725.88 g/mol, XLogP of 4.97, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-11-ethyl-6,8,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(2-methyl-4-oxoquinazolin-3-yl)benzoate is sourced from PubChem (CID 72995594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).