4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)-8-methylquinazolin-4-yl]-1,4-thiazepan-5-one

C32H34N4O3S — CID 166162608

IUPAC4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)-8-methylquinazolin-4-yl]-1,4-thiazepan-5-one
SMILESCc1c(-c2cc(O)cc3ccccc23)ccc2c(N3CCSCCC3=O)nc(OCC34CCCN3CCC4)nc12
InChIInChI=1S/C32H34N4O3S/c1-21-24(27-19-23(37)18-22-6-2-3-7-25(22)27)8-9-26-29(21)33-31(34-30(26)36-15-17-40-16-10-28(36)38)39-20-32-11-4-13-35(32)14-5-12-32/h2-3,6-9,18-19,37H,4-5,10-17,20H2,1H3
InChIKeyQSLGTSPQXLMUAI-UHFFFAOYSA-N
MW554.72 g/mol
LogP5.94
Rot. Bonds5

About 4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)-8-methylquinazolin-4-yl]-1,4-thiazepan-5-one

4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)-8-methylquinazolin-4-yl]-1,4-thiazepan-5-one (PubChem CID 166162608) has the molecular formula C32H34N4O3S and a molecular weight of 554.72 g/mol. Its IUPAC name is 4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)-8-methylquinazolin-4-yl]-1,4-thiazepan-5-one.

Molecular Properties

Compound Name4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)-8-methylquinazolin-4-yl]-1,4-thiazepan-5-one
PubChem CID166162608
Molecular FormulaC32H34N4O3S
Molecular Weight554.72 g/mol
Exact Mass554.24
IUPAC Name4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)-8-methylquinazolin-4-yl]-1,4-thiazepan-5-one
SMILESCc1c(-c2cc(O)cc3ccccc23)ccc2c(N3CCSCCC3=O)nc(OCC34CCCN3CCC4)nc12
InChIInChI=1S/C32H34N4O3S/c1-21-24(27-19-23(37)18-22-6-2-3-7-25(22)27)8-9-26-29(21)33-31(34-30(26)36-15-17-40-16-10-28(36)38)39-20-32-11-4-13-35(32)14-5-12-32/h2-3,6-9,18-19,37H,4-5,10-17,20H2,1H3
InChIKeyQSLGTSPQXLMUAI-UHFFFAOYSA-N
XLogP5.94
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.72
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)-8-methylquinazolin-4-yl]-1,4-thiazepan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)-8-methylquinazolin-4-yl]-1,4-thiazepan-5-one?
The IUPAC name of 4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)-8-methylquinazolin-4-yl]-1,4-thiazepan-5-one (CID 166162608) is 4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)-8-methylquinazolin-4-yl]-1,4-thiazepan-5-one.
What is the SMILES notation for 4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)-8-methylquinazolin-4-yl]-1,4-thiazepan-5-one?
The canonical SMILES for 4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)-8-methylquinazolin-4-yl]-1,4-thiazepan-5-one is Cc1c(-c2cc(O)cc3ccccc23)ccc2c(N3CCSCCC3=O)nc(OCC34CCCN3CCC4)nc12.
What is the InChIKey of 4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)-8-methylquinazolin-4-yl]-1,4-thiazepan-5-one?
The InChIKey is QSLGTSPQXLMUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O3S/c1-21-24(27-19-23(37)18-22-6-2-3-7-25(22)27)8-9-26-29(21)33-31(34-30(26)36-15-17-40-16-10-28(36)38)39-20-32-11-4-13-35(32)14-5-12-32/h2-3,6-9,18-19,37H,4-5,10-17,20H2,1H3.
What are the key properties of 4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)-8-methylquinazolin-4-yl]-1,4-thiazepan-5-one?
4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)-8-methylquinazolin-4-yl]-1,4-thiazepan-5-one has a molecular weight of 554.72 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)-8-methylquinazolin-4-yl]-1,4-thiazepan-5-one is sourced from PubChem (CID 166162608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).