tert-butyl 4-[3-[7-(2-chloro-3,5-dimethoxyphenyl)-12-methylsulfonyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl]propyl]-4-hydroxypiperazin-4-ium-1-carboxylate

C29H37ClN7O7S+ — CID 158559713

IUPACtert-butyl 4-[3-[7-(2-chloro-3,5-dimethoxyphenyl)-12-methylsulfonyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl]propyl]-4-hydroxypiperazin-4-ium-1-carboxylate
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(S(C)(=O)=O)nc3n3c(CCC[N+]4(O)CCN(C(=O)OC(C)(C)C)CC4)nnc23)c1
InChIInChI=1S/C29H37ClN7O7S/c1-29(2,3)44-28(38)35-9-12-37(39,13-10-35)11-7-8-23-33-34-26-21(20-15-19(42-4)16-22(43-5)24(20)30)14-18-17-31-27(45(6,40)41)32-25(18)36(23)26/h14-17,39H,7-13H2,1-6H3/q+1
InChIKeyJYQUQGFPKDSJEO-UHFFFAOYSA-N
MW663.18 g/mol
LogP3.80
Rot. Bonds8

About tert-butyl 4-[3-[7-(2-chloro-3,5-dimethoxyphenyl)-12-methylsulfonyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl]propyl]-4-hydroxypiperazin-4-ium-1-carboxylate

tert-butyl 4-[3-[7-(2-chloro-3,5-dimethoxyphenyl)-12-methylsulfonyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl]propyl]-4-hydroxypiperazin-4-ium-1-carboxylate (PubChem CID 158559713) has the molecular formula C29H37ClN7O7S+ and a molecular weight of 663.18 g/mol. Its IUPAC name is tert-butyl 4-[3-[7-(2-chloro-3,5-dimethoxyphenyl)-12-methylsulfonyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl]propyl]-4-hydroxypiperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[7-(2-chloro-3,5-dimethoxyphenyl)-12-methylsulfonyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl]propyl]-4-hydroxypiperazin-4-ium-1-carboxylate
PubChem CID158559713
Molecular FormulaC29H37ClN7O7S+
Molecular Weight663.18 g/mol
Exact Mass662.22
IUPAC Nametert-butyl 4-[3-[7-(2-chloro-3,5-dimethoxyphenyl)-12-methylsulfonyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl]propyl]-4-hydroxypiperazin-4-ium-1-carboxylate
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(S(C)(=O)=O)nc3n3c(CCC[N+]4(O)CCN(C(=O)OC(C)(C)C)CC4)nnc23)c1
InChIInChI=1S/C29H37ClN7O7S/c1-29(2,3)44-28(38)35-9-12-37(39,13-10-35)11-7-8-23-33-34-26-21(20-15-19(42-4)16-22(43-5)24(20)30)14-18-17-31-27(45(6,40)41)32-25(18)36(23)26/h14-17,39H,7-13H2,1-6H3/q+1
InChIKeyJYQUQGFPKDSJEO-UHFFFAOYSA-N
XLogP3.80
TPSA158.34 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.18
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze tert-butyl 4-[3-[7-(2-chloro-3,5-dimethoxyphenyl)-12-methylsulfonyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl]propyl]-4-hydroxypiperazin-4-ium-1-carboxylate with MolForge

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Related Compounds

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tert-butyl 4-(2-methylsulfonylpyrimidin-5-yl)piperazine-1-carboxylate
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CID 175719802
tert-butyl pyrrolidine-1-carboxylate;6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-amine;methanamine
CID 144836200
tert-butyl (3R,4S)-3-methoxy-4-[(2-methylsulfonyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-8-yl)methyl]pyrrolidine-1-carboxylate
CID 171500569
tert-butyl 3-[2-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]azetidine-1-carboxylate
CID 118295889
tert-butyl 4-[3-[6-(3,5-dimethoxyphenyl)-2-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]piperazine-1-carboxylate
CID 137491299
tert-butyl 4-[6-(6-methoxyisoquinolin-7-yl)pyridazin-3-yl]piperazine-1-carboxylate
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CID 88860765
7-(2-chloro-3-methoxy-6-methylphenyl)-12-methylsulfonyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene;ethane
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[7-(2-chloro-3,5-dimethoxyphenyl)-12-methylsulfonyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl]propyl]-4-hydroxypiperazin-4-ium-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[7-(2-chloro-3,5-dimethoxyphenyl)-12-methylsulfonyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl]propyl]-4-hydroxypiperazin-4-ium-1-carboxylate (CID 158559713) is tert-butyl 4-[3-[7-(2-chloro-3,5-dimethoxyphenyl)-12-methylsulfonyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl]propyl]-4-hydroxypiperazin-4-ium-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[7-(2-chloro-3,5-dimethoxyphenyl)-12-methylsulfonyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl]propyl]-4-hydroxypiperazin-4-ium-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[7-(2-chloro-3,5-dimethoxyphenyl)-12-methylsulfonyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl]propyl]-4-hydroxypiperazin-4-ium-1-carboxylate is COc1cc(OC)c(Cl)c(-c2cc3cnc(S(C)(=O)=O)nc3n3c(CCC[N+]4(O)CCN(C(=O)OC(C)(C)C)CC4)nnc23)c1.
What is the InChIKey of tert-butyl 4-[3-[7-(2-chloro-3,5-dimethoxyphenyl)-12-methylsulfonyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl]propyl]-4-hydroxypiperazin-4-ium-1-carboxylate?
The InChIKey is JYQUQGFPKDSJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN7O7S/c1-29(2,3)44-28(38)35-9-12-37(39,13-10-35)11-7-8-23-33-34-26-21(20-15-19(42-4)16-22(43-5)24(20)30)14-18-17-31-27(45(6,40)41)32-25(18)36(23)26/h14-17,39H,7-13H2,1-6H3/q+1.
What are the key properties of tert-butyl 4-[3-[7-(2-chloro-3,5-dimethoxyphenyl)-12-methylsulfonyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl]propyl]-4-hydroxypiperazin-4-ium-1-carboxylate?
tert-butyl 4-[3-[7-(2-chloro-3,5-dimethoxyphenyl)-12-methylsulfonyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl]propyl]-4-hydroxypiperazin-4-ium-1-carboxylate has a molecular weight of 663.18 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[7-(2-chloro-3,5-dimethoxyphenyl)-12-methylsulfonyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl]propyl]-4-hydroxypiperazin-4-ium-1-carboxylate is sourced from PubChem (CID 158559713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).