2-[4-[[3-carbamoyl-6-[3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazin-2-yl]amino]phenoxy]-N,N-dimethylethanamine oxide

C28H35N7O5 — CID 118115194

IUPAC2-[4-[[3-carbamoyl-6-[3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazin-2-yl]amino]phenoxy]-N,N-dimethylethanamine oxide
SMILESCOc1ccc(C(=O)NC2CCCN(c3cnc(C(N)=O)c(Nc4ccc(OCC[N+](C)(C)[O-])cc4)n3)C2)cc1
InChIInChI=1S/C28H35N7O5/c1-35(2,38)15-16-40-23-12-8-20(9-13-23)31-27-25(26(29)36)30-17-24(33-27)34-14-4-5-21(18-34)32-28(37)19-6-10-22(39-3)11-7-19/h6-13,17,21H,4-5,14-16,18H2,1-3H3,(H2,29,36)(H,31,33)(H,32,37)
InChIKeyZZVZIYUBVGMCQA-UHFFFAOYSA-N
MW549.63 g/mol
LogP2.68
Rot. Bonds11

About 2-[4-[[3-carbamoyl-6-[3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazin-2-yl]amino]phenoxy]-N,N-dimethylethanamine oxide

2-[4-[[3-carbamoyl-6-[3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazin-2-yl]amino]phenoxy]-N,N-dimethylethanamine oxide (PubChem CID 118115194) has the molecular formula C28H35N7O5 and a molecular weight of 549.63 g/mol. Its IUPAC name is 2-[4-[[3-carbamoyl-6-[3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazin-2-yl]amino]phenoxy]-N,N-dimethylethanamine oxide.

Molecular Properties

Compound Name2-[4-[[3-carbamoyl-6-[3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazin-2-yl]amino]phenoxy]-N,N-dimethylethanamine oxide
PubChem CID118115194
Molecular FormulaC28H35N7O5
Molecular Weight549.63 g/mol
Exact Mass549.27
IUPAC Name2-[4-[[3-carbamoyl-6-[3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazin-2-yl]amino]phenoxy]-N,N-dimethylethanamine oxide
SMILESCOc1ccc(C(=O)NC2CCCN(c3cnc(C(N)=O)c(Nc4ccc(OCC[N+](C)(C)[O-])cc4)n3)C2)cc1
InChIInChI=1S/C28H35N7O5/c1-35(2,38)15-16-40-23-12-8-20(9-13-23)31-27-25(26(29)36)30-17-24(33-27)34-14-4-5-21(18-34)32-28(37)19-6-10-22(39-3)11-7-19/h6-13,17,21H,4-5,14-16,18H2,1-3H3,(H2,29,36)(H,31,33)(H,32,37)
InChIKeyZZVZIYUBVGMCQA-UHFFFAOYSA-N
XLogP2.68
TPSA154.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.63
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(dimethylcarbamoyl)anilino]-5-[3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide
CID 118115397
5-(3-acetamidopiperidin-1-yl)-3-[4-[2-(dimethylamino)ethoxy]anilino]pyrazine-2-carboxamide
CID 123213976
3-[4-(2-methoxyethoxy)anilino]-5-[(3R)-3-(2-phenylethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 118143000
5-[(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
CID 118114831
5-[3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
CID 118115154
3-[4-(2-methoxyethoxy)anilino]-5-[3-(1-phenylethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 123257057
3-[4-[2-(dimethylamino)ethoxy]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide;4-methoxy-N-methylbenzamide
CID 144858094
N-[(3R)-1-[6-[4-(2-ethoxyethoxy)anilino]pyrazin-2-yl]piperidin-3-yl]-4-methoxybenzamide
CID 174974658
5-(3-acetamidopiperidin-1-yl)-3-(4-fluoroanilino)pyrazine-2-carboxamide
CID 123243171
5-[(3R)-3-[(4-cyclopropylbenzoyl)amino]piperidin-1-yl]-3-[4-(4,4-difluoropiperidin-1-yl)anilino]pyrazine-2-carboxamide
CID 145201377
5-[3-(4-methoxyanilino)piperidin-1-yl]-3-[4-(2-oxo-1-pyridinyl)anilino]pyrazine-2-carboxamide
CID 118143107
5-(4-cyanoanilino)-3-[(3R)-3-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide
CID 118114478

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-carbamoyl-6-[3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazin-2-yl]amino]phenoxy]-N,N-dimethylethanamine oxide?
The IUPAC name of 2-[4-[[3-carbamoyl-6-[3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazin-2-yl]amino]phenoxy]-N,N-dimethylethanamine oxide (CID 118115194) is 2-[4-[[3-carbamoyl-6-[3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazin-2-yl]amino]phenoxy]-N,N-dimethylethanamine oxide.
What is the SMILES notation for 2-[4-[[3-carbamoyl-6-[3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazin-2-yl]amino]phenoxy]-N,N-dimethylethanamine oxide?
The canonical SMILES for 2-[4-[[3-carbamoyl-6-[3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazin-2-yl]amino]phenoxy]-N,N-dimethylethanamine oxide is COc1ccc(C(=O)NC2CCCN(c3cnc(C(N)=O)c(Nc4ccc(OCC[N+](C)(C)[O-])cc4)n3)C2)cc1.
What is the InChIKey of 2-[4-[[3-carbamoyl-6-[3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazin-2-yl]amino]phenoxy]-N,N-dimethylethanamine oxide?
The InChIKey is ZZVZIYUBVGMCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O5/c1-35(2,38)15-16-40-23-12-8-20(9-13-23)31-27-25(26(29)36)30-17-24(33-27)34-14-4-5-21(18-34)32-28(37)19-6-10-22(39-3)11-7-19/h6-13,17,21H,4-5,14-16,18H2,1-3H3,(H2,29,36)(H,31,33)(H,32,37).
What are the key properties of 2-[4-[[3-carbamoyl-6-[3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazin-2-yl]amino]phenoxy]-N,N-dimethylethanamine oxide?
2-[4-[[3-carbamoyl-6-[3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazin-2-yl]amino]phenoxy]-N,N-dimethylethanamine oxide has a molecular weight of 549.63 g/mol, XLogP of 2.68, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-carbamoyl-6-[3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazin-2-yl]amino]phenoxy]-N,N-dimethylethanamine oxide is sourced from PubChem (CID 118115194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).