methyl 1-[2-[[4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carbonyl]amino]acetyl]piperidine-3-carboxylate

C24H28ClN3O6 — CID 166635849

IUPACmethyl 1-[2-[[4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carbonyl]amino]acetyl]piperidine-3-carboxylate
SMILESC#CC(=O)N(c1cccc(Cl)c1)C1(C(=O)NCC(=O)N2CCCC(C(=O)OC)C2)CCOCC1
InChIInChI=1S/C24H28ClN3O6/c1-3-20(29)28(19-8-4-7-18(25)14-19)24(9-12-34-13-10-24)23(32)26-15-21(30)27-11-5-6-17(16-27)22(31)33-2/h1,4,7-8,14,17H,5-6,9-13,15-16H2,2H3,(H,26,32)
InChIKeyCISMNNFCJAPZCJ-UHFFFAOYSA-N
MW489.96 g/mol
LogP1.38
Rot. Bonds6

About methyl 1-[2-[[4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carbonyl]amino]acetyl]piperidine-3-carboxylate

methyl 1-[2-[[4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carbonyl]amino]acetyl]piperidine-3-carboxylate (PubChem CID 166635849) has the molecular formula C24H28ClN3O6 and a molecular weight of 489.96 g/mol. Its IUPAC name is methyl 1-[2-[[4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carbonyl]amino]acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[[4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carbonyl]amino]acetyl]piperidine-3-carboxylate
PubChem CID166635849
Molecular FormulaC24H28ClN3O6
Molecular Weight489.96 g/mol
Exact Mass489.17
IUPAC Namemethyl 1-[2-[[4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carbonyl]amino]acetyl]piperidine-3-carboxylate
SMILESC#CC(=O)N(c1cccc(Cl)c1)C1(C(=O)NCC(=O)N2CCCC(C(=O)OC)C2)CCOCC1
InChIInChI=1S/C24H28ClN3O6/c1-3-20(29)28(19-8-4-7-18(25)14-19)24(9-12-34-13-10-24)23(32)26-15-21(30)27-11-5-6-17(16-27)22(31)33-2/h1,4,7-8,14,17H,5-6,9-13,15-16H2,2H3,(H,26,32)
InChIKeyCISMNNFCJAPZCJ-UHFFFAOYSA-N
XLogP1.38
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.96
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 1-[2-[[4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carbonyl]amino]acetyl]piperidine-3-carboxylate with MolForge

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Related Compounds

N-(2-anilino-2-oxoethyl)-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide
CID 166626530
N-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide
CID 166627161
ethyl 2-[[4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carbonyl]amino]acetate
CID 166629457
N-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide
CID 166632671
N-[2-(benzylamino)-2-oxoethyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide
CID 166633879
Ethyl 1-{2-[4-(3-chlorophenyl)piperazin-1-yl]-3,4-dioxocyclobut-1-en-1-yl}piperidine-3-carboxylate
CID 5307134
Eubulus-A80
CID 166600353
N-[(3-chlorophenyl)methyl]-4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carboxamide
CID 166631812
N-benzyl-3-(3-chloro-N-prop-2-ynoylanilino)oxane-3-carboxamide
CID 166632297
4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]oxane-4-carboxamide
CID 166626674
4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]oxane-4-carboxamide
CID 166631827
4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-(2-hydroxyethylamino)-2-oxoethyl]oxane-4-carboxamide
CID 166633523

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[[4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carbonyl]amino]acetyl]piperidine-3-carboxylate?
The IUPAC name of methyl 1-[2-[[4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carbonyl]amino]acetyl]piperidine-3-carboxylate (CID 166635849) is methyl 1-[2-[[4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carbonyl]amino]acetyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-[[4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carbonyl]amino]acetyl]piperidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-[[4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carbonyl]amino]acetyl]piperidine-3-carboxylate is C#CC(=O)N(c1cccc(Cl)c1)C1(C(=O)NCC(=O)N2CCCC(C(=O)OC)C2)CCOCC1.
What is the InChIKey of methyl 1-[2-[[4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carbonyl]amino]acetyl]piperidine-3-carboxylate?
The InChIKey is CISMNNFCJAPZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O6/c1-3-20(29)28(19-8-4-7-18(25)14-19)24(9-12-34-13-10-24)23(32)26-15-21(30)27-11-5-6-17(16-27)22(31)33-2/h1,4,7-8,14,17H,5-6,9-13,15-16H2,2H3,(H,26,32).
What are the key properties of methyl 1-[2-[[4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carbonyl]amino]acetyl]piperidine-3-carboxylate?
methyl 1-[2-[[4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carbonyl]amino]acetyl]piperidine-3-carboxylate has a molecular weight of 489.96 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[[4-(3-chloro-N-prop-2-ynoylanilino)oxane-4-carbonyl]amino]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 166635849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).