tert-butyl 2-[(6'R,8'S)-6'-but-1-en-2-yl-6-chloro-8'-(3-chlorophenyl)-2,3'-dioxospiro[1H-indole-3,7'-4,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine]-2'-yl]acetate

C30H32Cl2N4O4 — CID 25121486

IUPACtert-butyl 2-[(6'R,8'S)-6'-but-1-en-2-yl-6-chloro-8'-(3-chlorophenyl)-2,3'-dioxospiro[1H-indole-3,7'-4,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine]-2'-yl]acetate
SMILESC=C(CC)[C@H]1N2CC(=O)N(CC(=O)OC(C)(C)C)N=C2C[C@@H](c2cccc(Cl)c2)C12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C30H32Cl2N4O4/c1-6-17(2)27-30(21-11-10-20(32)13-23(21)33-28(30)39)22(18-8-7-9-19(31)12-18)14-24-34-36(25(37)15-35(24)27)16-26(38)40-29(3,4)5/h7-13,22,27H,2,6,14-16H2,1,3-5H3,(H,33,39)/t22-,27+,30?/m0/s1
InChIKeyMGTSQKVJRQWKEV-JDLOOTIESA-N
MW583.52 g/mol
LogP5.51
Rot. Bonds5

About tert-butyl 2-[(6'R,8'S)-6'-but-1-en-2-yl-6-chloro-8'-(3-chlorophenyl)-2,3'-dioxospiro[1H-indole-3,7'-4,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine]-2'-yl]acetate

tert-butyl 2-[(6'R,8'S)-6'-but-1-en-2-yl-6-chloro-8'-(3-chlorophenyl)-2,3'-dioxospiro[1H-indole-3,7'-4,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine]-2'-yl]acetate (PubChem CID 25121486) has the molecular formula C30H32Cl2N4O4 and a molecular weight of 583.52 g/mol. Its IUPAC name is tert-butyl 2-[(6'R,8'S)-6'-but-1-en-2-yl-6-chloro-8'-(3-chlorophenyl)-2,3'-dioxospiro[1H-indole-3,7'-4,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine]-2'-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(6'R,8'S)-6'-but-1-en-2-yl-6-chloro-8'-(3-chlorophenyl)-2,3'-dioxospiro[1H-indole-3,7'-4,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine]-2'-yl]acetate
PubChem CID25121486
Molecular FormulaC30H32Cl2N4O4
Molecular Weight583.52 g/mol
Exact Mass582.18
IUPAC Nametert-butyl 2-[(6'R,8'S)-6'-but-1-en-2-yl-6-chloro-8'-(3-chlorophenyl)-2,3'-dioxospiro[1H-indole-3,7'-4,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine]-2'-yl]acetate
SMILESC=C(CC)[C@H]1N2CC(=O)N(CC(=O)OC(C)(C)C)N=C2C[C@@H](c2cccc(Cl)c2)C12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C30H32Cl2N4O4/c1-6-17(2)27-30(21-11-10-20(32)13-23(21)33-28(30)39)22(18-8-7-9-19(31)12-18)14-24-34-36(25(37)15-35(24)27)16-26(38)40-29(3,4)5/h7-13,22,27H,2,6,14-16H2,1,3-5H3,(H,33,39)/t22-,27+,30?/m0/s1
InChIKeyMGTSQKVJRQWKEV-JDLOOTIESA-N
XLogP5.51
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.52
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(6'R,8'S)-6'-but-1-en-2-yl-6-chloro-8'-(3-chlorophenyl)-2,3'-dioxospiro[1H-indole-3,7'-4,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine]-2'-yl]acetate with MolForge

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Related Compounds

N-[2-[(3R,6'R,8'S)-6'-but-1-en-2-yl-6-chloro-8'-(3-chlorophenyl)-2,3'-dioxospiro[1H-indole-3,7'-4,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine]-2'-yl]ethyl]acetamide
CID 59557329
2-[(3R,6'R,8'S)-6'-but-1-en-2-yl-6-chloro-8'-(3-chlorophenyl)-2,3'-dioxospiro[1H-indole-3,7'-4,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine]-2'-yl]-N-(1-methylsulfonylpiperidin-4-yl)acetamide
CID 59557360
(3R,5'R,7'S)-6-chloro-7'-(3-chlorophenyl)-5'-pent-1-en-2-ylspiro[1H-indole-3,6'-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine]-2-one
CID 66878971
(3R,6'R,8'S)-6-chloro-8'-(3-chlorophenyl)-6'-(2-hydroxy-5-iodophenyl)-2'-methylspiro[1H-indole-3,7'-4,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine]-2,3'-dione
CID 69276479
2-[6-chloro-4'-(3-chlorophenyl)-2'-(2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-1'-yl]acetic acid
CID 73315581
6-chloro-4'-(3-chlorophenyl)-6'-(4-methylpent-1-en-2-yl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 69156437
tert-butyl (2'R,3R,3'S,5'S)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
CID 66625211
6-chloro-4'-(3-chlorophenyl)-6'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione
CID 68903435
1'-chloro-4'-(3-chlorophenyl)-6'-prop-1-en-2-ylspiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 141183576
(3S,4'R,6'S)-6-chloro-4'-(3-chlorophenyl)-1'-(3-morpholin-4-ylpropyl)-6'-[(Z)-pent-2-en-3-yl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 68964798
(6'R,8'S)-6-chloro-8'-(3-chlorophenyl)-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,7'-4,6,8,9-tetrahydro-2H-pyrido[2,1-c][1,2,4]triazine]-2,3'-dione
CID 25120793
(3S,4'R,6'S)-6-chloro-4'-(3-chlorophenyl)-6'-(2-ethylphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 68958392

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(6'R,8'S)-6'-but-1-en-2-yl-6-chloro-8'-(3-chlorophenyl)-2,3'-dioxospiro[1H-indole-3,7'-4,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine]-2'-yl]acetate?
The IUPAC name of tert-butyl 2-[(6'R,8'S)-6'-but-1-en-2-yl-6-chloro-8'-(3-chlorophenyl)-2,3'-dioxospiro[1H-indole-3,7'-4,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine]-2'-yl]acetate (CID 25121486) is tert-butyl 2-[(6'R,8'S)-6'-but-1-en-2-yl-6-chloro-8'-(3-chlorophenyl)-2,3'-dioxospiro[1H-indole-3,7'-4,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine]-2'-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(6'R,8'S)-6'-but-1-en-2-yl-6-chloro-8'-(3-chlorophenyl)-2,3'-dioxospiro[1H-indole-3,7'-4,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine]-2'-yl]acetate?
The canonical SMILES for tert-butyl 2-[(6'R,8'S)-6'-but-1-en-2-yl-6-chloro-8'-(3-chlorophenyl)-2,3'-dioxospiro[1H-indole-3,7'-4,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine]-2'-yl]acetate is C=C(CC)[C@H]1N2CC(=O)N(CC(=O)OC(C)(C)C)N=C2C[C@@H](c2cccc(Cl)c2)C12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of tert-butyl 2-[(6'R,8'S)-6'-but-1-en-2-yl-6-chloro-8'-(3-chlorophenyl)-2,3'-dioxospiro[1H-indole-3,7'-4,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine]-2'-yl]acetate?
The InChIKey is MGTSQKVJRQWKEV-JDLOOTIESA-N. The full InChI is InChI=1S/C30H32Cl2N4O4/c1-6-17(2)27-30(21-11-10-20(32)13-23(21)33-28(30)39)22(18-8-7-9-19(31)12-18)14-24-34-36(25(37)15-35(24)27)16-26(38)40-29(3,4)5/h7-13,22,27H,2,6,14-16H2,1,3-5H3,(H,33,39)/t22-,27+,30?/m0/s1.
What are the key properties of tert-butyl 2-[(6'R,8'S)-6'-but-1-en-2-yl-6-chloro-8'-(3-chlorophenyl)-2,3'-dioxospiro[1H-indole-3,7'-4,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine]-2'-yl]acetate?
tert-butyl 2-[(6'R,8'S)-6'-but-1-en-2-yl-6-chloro-8'-(3-chlorophenyl)-2,3'-dioxospiro[1H-indole-3,7'-4,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine]-2'-yl]acetate has a molecular weight of 583.52 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(6'R,8'S)-6'-but-1-en-2-yl-6-chloro-8'-(3-chlorophenyl)-2,3'-dioxospiro[1H-indole-3,7'-4,6,8,9-tetrahydropyrido[2,1-c][1,2,4]triazine]-2'-yl]acetate is sourced from PubChem (CID 25121486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).