tert-butyl 2-(2-methoxyethylsulfanyl)-4-oxo-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,3'-pyrrolidine]-1'-carboxylate;tert-butyl 8-methoxy-2-(2-methoxyethylsulfanyl)-4-oxo-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,3'-pyrrolidine]-1'-carboxylate;1-[8-methoxy-2-(2-methoxyethylsulfanyl)-4-prop-2-enoxyspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-1'-yl]pentan-1-one;2-[(3-methoxyphenyl)methylsulfanyl]-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one;2-[(4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one

C137H165N13O17S5 — CID 161393524

About tert-butyl 2-(2-methoxyethylsulfanyl)-4-oxo-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,3'-pyrrolidine]-1'-carboxylate;tert-butyl 8-methoxy-2-(2-methoxyethylsulfanyl)-4-oxo-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,3'-pyrrolidine]-1'-carboxylate;1-[8-methoxy-2-(2-methoxyethylsulfanyl)-4-prop-2-enoxyspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-1'-yl]pentan-1-one;2-[(3-methoxyphenyl)methylsulfanyl]-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one;2-[(4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one

tert-butyl 2-(2-methoxyethylsulfanyl)-4-oxo-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,3'-pyrrolidine]-1'-carboxylate;tert-butyl 8-methoxy-2-(2-methoxyethylsulfanyl)-4-oxo-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,3'-pyrrolidine]-1'-carboxylate;1-[8-methoxy-2-(2-methoxyethylsulfanyl)-4-prop-2-enoxyspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-1'-yl]pentan-1-one;2-[(3-methoxyphenyl)methylsulfanyl]-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one;2-[(4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one (PubChem CID 161393524) has the molecular formula C137H165N13O17S5 and a molecular weight of 2426.24 g/mol. Its IUPAC name is tert-butyl 2-(2-methoxyethylsulfanyl)-4-oxo-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,3'-pyrrolidine]-1'-carboxylate;tert-butyl 8-methoxy-2-(2-methoxyethylsulfanyl)-4-oxo-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,3'-pyrrolidine]-1'-carboxylate;1-[8-methoxy-2-(2-methoxyethylsulfanyl)-4-prop-2-enoxyspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-1'-yl]pentan-1-one;2-[(3-methoxyphenyl)methylsulfanyl]-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one;2-[(4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one.

Molecular Properties

• Compound Name: tert-butyl 2-(2-methoxyethylsulfanyl)-4-oxo-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,3'-pyrrolidine]-1'-carboxylate;tert-butyl 8-methoxy-2-(2-methoxyethylsulfanyl)-4-oxo-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,3'-pyrrolidine]-1'-carboxylate;1-[8-methoxy-2-(2-methoxyethylsulfanyl)-4-prop-2-enoxyspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-1'-yl]pentan-1-one;2-[(3-methoxyphenyl)methylsulfanyl]-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one;2-[(4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
• PubChem CID: 161393524
• Molecular Formula: C137H165N13O17S5
• Molecular Weight: 2426.24 g/mol
• Exact Mass: 2424.10
• IUPAC Name: tert-butyl 2-(2-methoxyethylsulfanyl)-4-oxo-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,3'-pyrrolidine]-1'-carboxylate;tert-butyl 8-methoxy-2-(2-methoxyethylsulfanyl)-4-oxo-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,3'-pyrrolidine]-1'-carboxylate;1-[8-methoxy-2-(2-methoxyethylsulfanyl)-4-prop-2-enoxyspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-1'-yl]pentan-1-one;2-[(3-methoxyphenyl)methylsulfanyl]-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one;2-[(4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
• SMILES: C=CCOc1nc(SCCOC)nc2c1C1(CCN(C(=O)CCCC)CC1)Cc1cc(OC)ccc1-2.C=CCn1c(SCCOC)nc2c(c1=O)C1(CCN(C(=O)OC(C)(C)C)C1)Cc1cc(OC)ccc1-2.C=CCn1c(SCCOC)nc2c(c1=O)C1(CCN(C(=O)OC(C)(C)C)C1)Cc1ccccc1-2.C=CCn1c(SCc2ccc(OC)cc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2.C=CCn1c(SCc2cccc(OC)c2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2
• InChI: InChI=1S/C28H37N3O4S.2C28H30N2O2S.C27H35N3O5S.C26H33N3O4S/c1-5-7-8-23(32)31-13-11-28(12-14-31)19-20-18-21(34-4)9-10-22(20)25-24(28)26(35-15-6-2)30-27(29-25)36-17-16-33-3;1-3-16-30-26(31)24-25(29-27(30)33-19-20-10-9-12-22(17-20)32-2)23-13-6-5-11-21(23)18-28(24)14-7-4-8-15-28;1-3-17-30-26(31)24-25(29-27(30)33-19-20-11-13-22(32-2)14-12-20)23-10-6-5-9-21(23)18-28(24)15-7-4-8-16-28;1-7-11-30-23(31)21-22(28-24(30)36-14-13-33-5)20-9-8-19(34-6)15-18(20)16-27(21)10-12-29(17-27)25(32)35-26(2,3)4;1-6-12-29-22(30)20-21(27-23(29)34-15-14-32-5)19-10-8-7-9-18(19)16-26(20)11-13-28(17-26)24(31)33-25(2,3)4/h6,9-10,18H,2,5,7-8,11-17,19H2,1,3-4H3;3,5-6,9-13,17H,1,4,7-8,14-16,18-19H2,2H3;3,5-6,9-14H,1,4,7-8,15-19H2,2H3;7-9,15H,1,10-14,16-17H2,2-6H3;6-10H,1,11-17H2,2-5H3
• InChIKey: VTHLIILOIQEVTA-UHFFFAOYSA-N
• XLogP: 25.92
• TPSA: 318.57 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 36
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2426.24
LogP ≤ 5	25.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-methoxyethylsulfanyl)-4-oxo-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,3'-pyrrolidine]-1'-carboxylate;tert-butyl 8-methoxy-2-(2-methoxyethylsulfanyl)-4-oxo-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,3'-pyrrolidine]-1'-carboxylate;1-[8-methoxy-2-(2-methoxyethylsulfanyl)-4-prop-2-enoxyspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-1'-yl]pentan-1-one;2-[(3-methoxyphenyl)methylsulfanyl]-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one;2-[(4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?

The IUPAC name of tert-butyl 2-(2-methoxyethylsulfanyl)-4-oxo-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,3'-pyrrolidine]-1'-carboxylate;tert-butyl 8-methoxy-2-(2-methoxyethylsulfanyl)-4-oxo-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,3'-pyrrolidine]-1'-carboxylate;1-[8-methoxy-2-(2-methoxyethylsulfanyl)-4-prop-2-enoxyspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-1'-yl]pentan-1-one;2-[(3-methoxyphenyl)methylsulfanyl]-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one;2-[(4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one (CID 161393524) is tert-butyl 2-(2-methoxyethylsulfanyl)-4-oxo-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,3'-pyrrolidine]-1'-carboxylate;tert-butyl 8-methoxy-2-(2-methoxyethylsulfanyl)-4-oxo-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,3'-pyrrolidine]-1'-carboxylate;1-[8-methoxy-2-(2-methoxyethylsulfanyl)-4-prop-2-enoxyspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-1'-yl]pentan-1-one;2-[(3-methoxyphenyl)methylsulfanyl]-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one;2-[(4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one.

What is the SMILES notation for tert-butyl 2-(2-methoxyethylsulfanyl)-4-oxo-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,3'-pyrrolidine]-1'-carboxylate;tert-butyl 8-methoxy-2-(2-methoxyethylsulfanyl)-4-oxo-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,3'-pyrrolidine]-1'-carboxylate;1-[8-methoxy-2-(2-methoxyethylsulfanyl)-4-prop-2-enoxyspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-1'-yl]pentan-1-one;2-[(3-methoxyphenyl)methylsulfanyl]-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one;2-[(4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?

The canonical SMILES for tert-butyl 2-(2-methoxyethylsulfanyl)-4-oxo-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,3'-pyrrolidine]-1'-carboxylate;tert-butyl 8-methoxy-2-(2-methoxyethylsulfanyl)-4-oxo-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,3'-pyrrolidine]-1'-carboxylate;1-[8-methoxy-2-(2-methoxyethylsulfanyl)-4-prop-2-enoxyspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-1'-yl]pentan-1-one;2-[(3-methoxyphenyl)methylsulfanyl]-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one;2-[(4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one is C=CCOc1nc(SCCOC)nc2c1C1(CCN(C(=O)CCCC)CC1)Cc1cc(OC)ccc1-2.C=CCn1c(SCCOC)nc2c(c1=O)C1(CCN(C(=O)OC(C)(C)C)C1)Cc1cc(OC)ccc1-2.C=CCn1c(SCCOC)nc2c(c1=O)C1(CCN(C(=O)OC(C)(C)C)C1)Cc1ccccc1-2.C=CCn1c(SCc2ccc(OC)cc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2.C=CCn1c(SCc2cccc(OC)c2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2.

What is the InChIKey of tert-butyl 2-(2-methoxyethylsulfanyl)-4-oxo-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,3'-pyrrolidine]-1'-carboxylate;tert-butyl 8-methoxy-2-(2-methoxyethylsulfanyl)-4-oxo-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,3'-pyrrolidine]-1'-carboxylate;1-[8-methoxy-2-(2-methoxyethylsulfanyl)-4-prop-2-enoxyspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-1'-yl]pentan-1-one;2-[(3-methoxyphenyl)methylsulfanyl]-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one;2-[(4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?

The InChIKey is VTHLIILOIQEVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O4S.2C28H30N2O2S.C27H35N3O5S.C26H33N3O4S/c1-5-7-8-23(32)31-13-11-28(12-14-31)19-20-18-21(34-4)9-10-22(20)25-24(28)26(35-15-6-2)30-27(29-25)36-17-16-33-3;1-3-16-30-26(31)24-25(29-27(30)33-19-20-10-9-12-22(17-20)32-2)23-13-6-5-11-21(23)18-28(24)14-7-4-8-15-28;1-3-17-30-26(31)24-25(29-27(30)33-19-20-11-13-22(32-2)14-12-20)23-10-6-5-9-21(23)18-28(24)15-7-4-8-16-28;1-7-11-30-23(31)21-22(28-24(30)36-14-13-33-5)20-9-8-19(34-6)15-18(20)16-27(21)10-12-29(17-27)25(32)35-26(2,3)4;1-6-12-29-22(30)20-21(27-23(29)34-15-14-32-5)19-10-8-7-9-18(19)16-26(20)11-13-28(17-26)24(31)33-25(2,3)4/h6,9-10,18H,2,5,7-8,11-17,19H2,1,3-4H3;3,5-6,9-13,17H,1,4,7-8,14-16,18-19H2,2H3;3,5-6,9-14H,1,4,7-8,15-19H2,2H3;7-9,15H,1,10-14,16-17H2,2-6H3;6-10H,1,11-17H2,2-5H3.

What are the key properties of tert-butyl 2-(2-methoxyethylsulfanyl)-4-oxo-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,3'-pyrrolidine]-1'-carboxylate;tert-butyl 8-methoxy-2-(2-methoxyethylsulfanyl)-4-oxo-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,3'-pyrrolidine]-1'-carboxylate;1-[8-methoxy-2-(2-methoxyethylsulfanyl)-4-prop-2-enoxyspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-1'-yl]pentan-1-one;2-[(3-methoxyphenyl)methylsulfanyl]-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one;2-[(4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?

tert-butyl 2-(2-methoxyethylsulfanyl)-4-oxo-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,3'-pyrrolidine]-1'-carboxylate;tert-butyl 8-methoxy-2-(2-methoxyethylsulfanyl)-4-oxo-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,3'-pyrrolidine]-1'-carboxylate;1-[8-methoxy-2-(2-methoxyethylsulfanyl)-4-prop-2-enoxyspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-1'-yl]pentan-1-one;2-[(3-methoxyphenyl)methylsulfanyl]-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one;2-[(4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one has a molecular weight of 2426.24 g/mol, XLogP of 25.92, 36 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(2-methoxyethylsulfanyl)-4-oxo-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,3'-pyrrolidine]-1'-carboxylate;tert-butyl 8-methoxy-2-(2-methoxyethylsulfanyl)-4-oxo-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,3'-pyrrolidine]-1'-carboxylate;1-[8-methoxy-2-(2-methoxyethylsulfanyl)-4-prop-2-enoxyspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-1'-yl]pentan-1-one;2-[(3-methoxyphenyl)methylsulfanyl]-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one;2-[(4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one is sourced from PubChem (CID 161393524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).