methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-5-carboxylate

C20H25N3O4 — CID 58228256

IUPACmethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-5-carboxylate
SMILESCOC(=O)c1cccc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc12
InChIInChI=1S/C20H25N3O4/c1-20(2,3)27-19(25)23-12-10-22(11-13-23)17-9-8-14-15(18(24)26-4)6-5-7-16(14)21-17/h5-9H,10-13H2,1-4H3
InChIKeySQTNJSTXHPENBV-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.08
Rot. Bonds2

About methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-5-carboxylate

methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-5-carboxylate (PubChem CID 58228256) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-5-carboxylate
PubChem CID58228256
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Namemethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-5-carboxylate
SMILESCOC(=O)c1cccc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc12
InChIInChI=1S/C20H25N3O4/c1-20(2,3)27-19(25)23-12-10-22(11-13-23)17-9-8-14-15(18(24)26-4)6-5-7-16(14)21-17/h5-9H,10-13H2,1-4H3
InChIKeySQTNJSTXHPENBV-UHFFFAOYSA-N
XLogP3.08
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[4-(dimethylcarbamoyl)piperazin-1-yl]quinoline-5-carboxylate
CID 56790422
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-(6-acetyl-2-pyridinyl)piperazine-1-carboxylate
CID 168933947
tert-butyl 4-(5-amino-6-methoxy-2-pyridinyl)piperazine-1-carboxylate;ethane
CID 145279147
tert-butyl 4-(6-chloro-4-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
CID 58229586
2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 66765352
methyl 4-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propan-2-ylamino]quinazoline-8-carboxylate
CID 170352873
tert-butyl 4-(5-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl)piperazine-1-carboxylate
CID 146275994
tert-butyl 4-(2-amino-3-methoxycarbonylanilino)piperidine-1-carboxylate
CID 71623656
tert-butyl 4-[5-(hydroxyamino)-2-pyridinyl]piperazine-1-carboxylate
CID 143289183
tert-butyl 4-[(7R)-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]piperazine-1-carboxylate
CID 91666158
tert-butyl 4-(5-amino-6-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 93206779

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-5-carboxylate?
The IUPAC name of methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-5-carboxylate (CID 58228256) is methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-5-carboxylate.
What is the SMILES notation for methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-5-carboxylate?
The canonical SMILES for methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-5-carboxylate is COC(=O)c1cccc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc12.
What is the InChIKey of methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-5-carboxylate?
The InChIKey is SQTNJSTXHPENBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-20(2,3)27-19(25)23-12-10-22(11-13-23)17-9-8-14-15(18(24)26-4)6-5-7-16(14)21-17/h5-9H,10-13H2,1-4H3.
What are the key properties of methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-5-carboxylate?
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-5-carboxylate has a molecular weight of 371.44 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-5-carboxylate is sourced from PubChem (CID 58228256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).