1-[4,5-diamino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperidine-4-carboxylic acid;ethane;methanethiol

C29H33N3O6S — CID 143286886

IUPAC1-[4,5-diamino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperidine-4-carboxylic acid;ethane;methanethiol
SMILESCC.CS.Nc1cc(C(=O)N2CCC(C(=O)O)CC2)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)cc1N
InChIInChI=1S/C26H23N3O6.C2H6.CH4S/c27-20-11-18(19(12-21(20)28)25(32)29-7-5-13(6-8-29)26(33)34)24-16-3-1-14(30)9-22(16)35-23-10-15(31)2-4-17(23)24;2*1-2/h1-4,9-13,30H,5-8,27-28H2,(H,33,34);1-2H3;2H,1H3
InChIKeyCFLSANFHMAMTGA-UHFFFAOYSA-N
MW551.67 g/mol
LogP4.94
Rot. Bonds3

About 1-[4,5-diamino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperidine-4-carboxylic acid;ethane;methanethiol

1-[4,5-diamino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperidine-4-carboxylic acid;ethane;methanethiol (PubChem CID 143286886) has the molecular formula C29H33N3O6S and a molecular weight of 551.67 g/mol. Its IUPAC name is 1-[4,5-diamino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperidine-4-carboxylic acid;ethane;methanethiol.

Molecular Properties

Compound Name1-[4,5-diamino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperidine-4-carboxylic acid;ethane;methanethiol
PubChem CID143286886
Molecular FormulaC29H33N3O6S
Molecular Weight551.67 g/mol
Exact Mass551.21
IUPAC Name1-[4,5-diamino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperidine-4-carboxylic acid;ethane;methanethiol
SMILESCC.CS.Nc1cc(C(=O)N2CCC(C(=O)O)CC2)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)cc1N
InChIInChI=1S/C26H23N3O6.C2H6.CH4S/c27-20-11-18(19(12-21(20)28)25(32)29-7-5-13(6-8-29)26(33)34)24-16-3-1-14(30)9-22(16)35-23-10-15(31)2-4-17(23)24;2*1-2/h1-4,9-13,30H,5-8,27-28H2,(H,33,34);1-2H3;2H,1H3
InChIKeyCFLSANFHMAMTGA-UHFFFAOYSA-N
XLogP4.94
TPSA160.09 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.67
LogP ≤ 54.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[4,5-diamino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperidine-4-carboxylic acid;ethane;methanethiol with MolForge

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Related Compounds

ethane;2-(3-hydroxy-6-oxoxanthen-9-yl)-6-methylbenzoic acid
CID 167443987
ethyl 5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 2907692
4-(2-aminoacetyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 87132005
4-cyano-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 89434481
6-hydroxy-9-phenylxanthen-3-one
CID 2818392
5-hydrazinyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;pentane
CID 143839124
4-(3-hydroxy-6-oxoxanthen-9-yl)-3-(trihydroxymethyl)benzoic acid
CID 20793710
2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(methanethioylamino)benzoic acid
CID 156714542
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(2-sulfanylidenepropyl)benzoic acid
CID 58446078
9-(5-amino-2-carboxyphenyl)-6-oxoxanthen-3-olate
CID 59227798
9-(5-tert-butyl-2-methylphenyl)-6-hydroxyxanthen-3-one
CID 58600096
hydrazine;5-(hydrazinecarbonyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;4-(3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;hydrate
CID 158107197

Frequently Asked Questions

What is the IUPAC name of 1-[4,5-diamino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperidine-4-carboxylic acid;ethane;methanethiol?
The IUPAC name of 1-[4,5-diamino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperidine-4-carboxylic acid;ethane;methanethiol (CID 143286886) is 1-[4,5-diamino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperidine-4-carboxylic acid;ethane;methanethiol.
What is the SMILES notation for 1-[4,5-diamino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperidine-4-carboxylic acid;ethane;methanethiol?
The canonical SMILES for 1-[4,5-diamino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperidine-4-carboxylic acid;ethane;methanethiol is CC.CS.Nc1cc(C(=O)N2CCC(C(=O)O)CC2)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)cc1N.
What is the InChIKey of 1-[4,5-diamino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperidine-4-carboxylic acid;ethane;methanethiol?
The InChIKey is CFLSANFHMAMTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O6.C2H6.CH4S/c27-20-11-18(19(12-21(20)28)25(32)29-7-5-13(6-8-29)26(33)34)24-16-3-1-14(30)9-22(16)35-23-10-15(31)2-4-17(23)24;2*1-2/h1-4,9-13,30H,5-8,27-28H2,(H,33,34);1-2H3;2H,1H3.
What are the key properties of 1-[4,5-diamino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperidine-4-carboxylic acid;ethane;methanethiol?
1-[4,5-diamino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperidine-4-carboxylic acid;ethane;methanethiol has a molecular weight of 551.67 g/mol, XLogP of 4.94, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,5-diamino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperidine-4-carboxylic acid;ethane;methanethiol is sourced from PubChem (CID 143286886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).