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

C28H29Cl2N5O3 — CID 59557329

IUPACN-[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
SMILESC=C(CC)[C@H]1N2CC(=O)N(CCNC(C)=O)N=C2C[C@@H](c2cccc(Cl)c2)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C28H29Cl2N5O3/c1-4-16(2)26-28(21-9-8-20(30)13-23(21)32-27(28)38)22(18-6-5-7-19(29)12-18)14-24-33-35(11-10-31-17(3)36)25(37)15-34(24)26/h5-9,12-13,22,26H,2,4,10-11,14-15H2,1,3H3,(H,31,36)(H,32,38)/t22-,26+,28-/m0/s1
InChIKeyNLVIYNDGCFIRBN-MDBQKXLBSA-N
MW554.48 g/mol
LogP4.30
Rot. Bonds6

About 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

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 (PubChem CID 59557329) has the molecular formula C28H29Cl2N5O3 and a molecular weight of 554.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID59557329
Molecular FormulaC28H29Cl2N5O3
Molecular Weight554.48 g/mol
Exact Mass553.16
IUPAC NameN-[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
SMILESC=C(CC)[C@H]1N2CC(=O)N(CCNC(C)=O)N=C2C[C@@H](c2cccc(Cl)c2)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C28H29Cl2N5O3/c1-4-16(2)26-28(21-9-8-20(30)13-23(21)32-27(28)38)22(18-6-5-7-19(29)12-18)14-24-33-35(11-10-31-17(3)36)25(37)15-34(24)26/h5-9,12-13,22,26H,2,4,10-11,14-15H2,1,3H3,(H,31,36)(H,32,38)/t22-,26+,28-/m0/s1
InChIKeyNLVIYNDGCFIRBN-MDBQKXLBSA-N
XLogP4.30
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.48
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
(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
1'-chloro-4'-(3-chlorophenyl)-6'-prop-1-en-2-ylspiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 141183576
6-chloro-4'-(3-chlorophenyl)-6'-(4-methylpent-1-en-2-yl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 69156437
2-[6-chloro-4'-(3-chlorophenyl)-2'-(2-methylphenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-1'-yl]acetic acid
CID 73315581
(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
(3R,4'S,6'R)-6-chloro-4'-(3-chlorophenyl)-1'-methyl-6'-(2-methylphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 24788928
6-chloro-4'-(3-chlorophenyl)-6'-methoxyspiro[1H-indole-3,5'-azepane]-2,2'-dione
CID 68903435

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(CC)[C@H]1N2CC(=O)N(CCNC(C)=O)N=C2C[C@@H](c2cccc(Cl)c2)[C@]12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of 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?
The InChIKey is NLVIYNDGCFIRBN-MDBQKXLBSA-N. The full InChI is InChI=1S/C28H29Cl2N5O3/c1-4-16(2)26-28(21-9-8-20(30)13-23(21)32-27(28)38)22(18-6-5-7-19(29)12-18)14-24-33-35(11-10-31-17(3)36)25(37)15-34(24)26/h5-9,12-13,22,26H,2,4,10-11,14-15H2,1,3H3,(H,31,36)(H,32,38)/t22-,26+,28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 554.48 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59557329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).