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

C32H36Cl2N6O5S — CID 59557360

IUPAC2-[(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
SMILESC=C(CC)[C@H]1N2CC(=O)N(CC(=O)NC3CCN(S(C)(=O)=O)CC3)N=C2C[C@@H](c2cccc(Cl)c2)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C32H36Cl2N6O5S/c1-4-19(2)30-32(24-9-8-22(34)15-26(24)36-31(32)43)25(20-6-5-7-21(33)14-20)16-27-37-40(29(42)18-39(27)30)17-28(41)35-23-10-12-38(13-11-23)46(3,44)45/h5-9,14-15,23,25,30H,2,4,10-13,16-18H2,1,3H3,(H,35,41)(H,36,43)/t25-,30+,32-/m0/s1
InChIKeyYWLMGPHZHIAJRX-RMRIFHTGSA-N
MW687.65 g/mol
LogP3.70
Rot. Bonds7

About 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

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 (PubChem CID 59557360) has the molecular formula C32H36Cl2N6O5S and a molecular weight of 687.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID59557360
Molecular FormulaC32H36Cl2N6O5S
Molecular Weight687.65 g/mol
Exact Mass686.18
IUPAC Name2-[(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
SMILESC=C(CC)[C@H]1N2CC(=O)N(CC(=O)NC3CCN(S(C)(=O)=O)CC3)N=C2C[C@@H](c2cccc(Cl)c2)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C32H36Cl2N6O5S/c1-4-19(2)30-32(24-9-8-22(34)15-26(24)36-31(32)43)25(20-6-5-7-21(33)14-20)16-27-37-40(29(42)18-39(27)30)17-28(41)35-23-10-12-38(13-11-23)46(3,44)45/h5-9,14-15,23,25,30H,2,4,10-13,16-18H2,1,3H3,(H,35,41)(H,36,43)/t25-,30+,32-/m0/s1
InChIKeyYWLMGPHZHIAJRX-RMRIFHTGSA-N
XLogP3.70
TPSA131.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.65
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(CC)[C@H]1N2CC(=O)N(CC(=O)NC3CCN(S(C)(=O)=O)CC3)N=C2C[C@@H](c2cccc(Cl)c2)[C@]12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of 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?
The InChIKey is YWLMGPHZHIAJRX-RMRIFHTGSA-N. The full InChI is InChI=1S/C32H36Cl2N6O5S/c1-4-19(2)30-32(24-9-8-22(34)15-26(24)36-31(32)43)25(20-6-5-7-21(33)14-20)16-27-37-40(29(42)18-39(27)30)17-28(41)35-23-10-12-38(13-11-23)46(3,44)45/h5-9,14-15,23,25,30H,2,4,10-13,16-18H2,1,3H3,(H,35,41)(H,36,43)/t25-,30+,32-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 687.65 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59557360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).