tert-butyl 3-ethyl-8-methoxy-2-(2-methoxyethylsulfanyl)-4-oxospiro[6H-benzo[h]quinazoline-5,3'-pyrrolidine]-1'-carboxylate

C26H35N3O5S — CID 134257147

IUPACtert-butyl 3-ethyl-8-methoxy-2-(2-methoxyethylsulfanyl)-4-oxospiro[6H-benzo[h]quinazoline-5,3'-pyrrolidine]-1'-carboxylate
SMILESCCn1c(SCCOC)nc2c(c1=O)C1(CCN(C(=O)OC(C)(C)C)C1)Cc1cc(OC)ccc1-2
InChIInChI=1S/C26H35N3O5S/c1-7-29-22(30)20-21(27-23(29)35-13-12-32-5)19-9-8-18(33-6)14-17(19)15-26(20)10-11-28(16-26)24(31)34-25(2,3)4/h8-9,14H,7,10-13,15-16H2,1-6H3
InChIKeyKVVNVWUYDDBERH-UHFFFAOYSA-N
MW501.65 g/mol
LogP4.11
Rot. Bonds6

About tert-butyl 3-ethyl-8-methoxy-2-(2-methoxyethylsulfanyl)-4-oxospiro[6H-benzo[h]quinazoline-5,3'-pyrrolidine]-1'-carboxylate

tert-butyl 3-ethyl-8-methoxy-2-(2-methoxyethylsulfanyl)-4-oxospiro[6H-benzo[h]quinazoline-5,3'-pyrrolidine]-1'-carboxylate (PubChem CID 134257147) has the molecular formula C26H35N3O5S and a molecular weight of 501.65 g/mol. Its IUPAC name is tert-butyl 3-ethyl-8-methoxy-2-(2-methoxyethylsulfanyl)-4-oxospiro[6H-benzo[h]quinazoline-5,3'-pyrrolidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-ethyl-8-methoxy-2-(2-methoxyethylsulfanyl)-4-oxospiro[6H-benzo[h]quinazoline-5,3'-pyrrolidine]-1'-carboxylate
PubChem CID134257147
Molecular FormulaC26H35N3O5S
Molecular Weight501.65 g/mol
Exact Mass501.23
IUPAC Nametert-butyl 3-ethyl-8-methoxy-2-(2-methoxyethylsulfanyl)-4-oxospiro[6H-benzo[h]quinazoline-5,3'-pyrrolidine]-1'-carboxylate
SMILESCCn1c(SCCOC)nc2c(c1=O)C1(CCN(C(=O)OC(C)(C)C)C1)Cc1cc(OC)ccc1-2
InChIInChI=1S/C26H35N3O5S/c1-7-29-22(30)20-21(27-23(29)35-13-12-32-5)19-9-8-18(33-6)14-17(19)15-26(20)10-11-28(16-26)24(31)34-25(2,3)4/h8-9,14H,7,10-13,15-16H2,1-6H3
InChIKeyKVVNVWUYDDBERH-UHFFFAOYSA-N
XLogP4.11
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.65
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
3-ethyl-2-(2-hydroxyethylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 23612518
1-O'-tert-butyl 2-O-methyl 1-amino-6-methoxyspiro[4H-naphthalene-3,4'-piperidine]-1',2-dicarboxylate
CID 118060994
tert-butyl (2R)-7-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate
CID 125451881
tert-butyl 2-[(4-methoxyphenyl)methyl]-3-oxo-2,8-diazaspiro[3.5]nonane-8-carboxylate
CID 171080628
2-[2-(cyanomethylsulfanyl)-8-methoxyspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-yl]oxyacetonitrile;2-(2-methoxyethylsulfanyl)-5-methyl-6-phenyl-3-prop-2-enylpyrimidin-4-one
CID 159810352
tert-butyl (3S)-5-methoxy-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 124706343
tert-butyl (3R)-5-methoxy-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 124706344
tert-butyl (3R)-6-methoxy-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 125183683
tert-butyl 6-methoxy-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carboxylate
CID 59312165
tert-butyl 6-isocyano-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 156626381
tert-butyl 5-methylsulfanyl-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 142433829

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-ethyl-8-methoxy-2-(2-methoxyethylsulfanyl)-4-oxospiro[6H-benzo[h]quinazoline-5,3'-pyrrolidine]-1'-carboxylate?
The IUPAC name of tert-butyl 3-ethyl-8-methoxy-2-(2-methoxyethylsulfanyl)-4-oxospiro[6H-benzo[h]quinazoline-5,3'-pyrrolidine]-1'-carboxylate (CID 134257147) is tert-butyl 3-ethyl-8-methoxy-2-(2-methoxyethylsulfanyl)-4-oxospiro[6H-benzo[h]quinazoline-5,3'-pyrrolidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 3-ethyl-8-methoxy-2-(2-methoxyethylsulfanyl)-4-oxospiro[6H-benzo[h]quinazoline-5,3'-pyrrolidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 3-ethyl-8-methoxy-2-(2-methoxyethylsulfanyl)-4-oxospiro[6H-benzo[h]quinazoline-5,3'-pyrrolidine]-1'-carboxylate is CCn1c(SCCOC)nc2c(c1=O)C1(CCN(C(=O)OC(C)(C)C)C1)Cc1cc(OC)ccc1-2.
What is the InChIKey of tert-butyl 3-ethyl-8-methoxy-2-(2-methoxyethylsulfanyl)-4-oxospiro[6H-benzo[h]quinazoline-5,3'-pyrrolidine]-1'-carboxylate?
The InChIKey is KVVNVWUYDDBERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O5S/c1-7-29-22(30)20-21(27-23(29)35-13-12-32-5)19-9-8-18(33-6)14-17(19)15-26(20)10-11-28(16-26)24(31)34-25(2,3)4/h8-9,14H,7,10-13,15-16H2,1-6H3.
What are the key properties of tert-butyl 3-ethyl-8-methoxy-2-(2-methoxyethylsulfanyl)-4-oxospiro[6H-benzo[h]quinazoline-5,3'-pyrrolidine]-1'-carboxylate?
tert-butyl 3-ethyl-8-methoxy-2-(2-methoxyethylsulfanyl)-4-oxospiro[6H-benzo[h]quinazoline-5,3'-pyrrolidine]-1'-carboxylate has a molecular weight of 501.65 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-ethyl-8-methoxy-2-(2-methoxyethylsulfanyl)-4-oxospiro[6H-benzo[h]quinazoline-5,3'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 134257147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).