methyl 6-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]quinoline-2-carboxylate

C21H26BrN3O2 — CID 133317795

IUPACmethyl 6-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]quinoline-2-carboxylate
SMILESCOC(=O)c1cc(N2CCC(CN3CCCC3)CC2)c2cc(Br)ccc2n1
InChIInChI=1S/C21H26BrN3O2/c1-27-21(26)19-13-20(17-12-16(22)4-5-18(17)23-19)25-10-6-15(7-11-25)14-24-8-2-3-9-24/h4-5,12-13,15H,2-3,6-11,14H2,1H3
InChIKeyGVRKSKOFAGDKHF-UHFFFAOYSA-N
MW432.36 g/mol
LogP4.10
Rot. Bonds4

About methyl 6-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]quinoline-2-carboxylate

methyl 6-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]quinoline-2-carboxylate (PubChem CID 133317795) has the molecular formula C21H26BrN3O2 and a molecular weight of 432.36 g/mol. Its IUPAC name is methyl 6-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]quinoline-2-carboxylate
PubChem CID133317795
Molecular FormulaC21H26BrN3O2
Molecular Weight432.36 g/mol
Exact Mass431.12
IUPAC Namemethyl 6-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]quinoline-2-carboxylate
SMILESCOC(=O)c1cc(N2CCC(CN3CCCC3)CC2)c2cc(Br)ccc2n1
InChIInChI=1S/C21H26BrN3O2/c1-27-21(26)19-13-20(17-12-16(22)4-5-18(17)23-19)25-10-6-15(7-11-25)14-24-8-2-3-9-24/h4-5,12-13,15H,2-3,6-11,14H2,1H3
InChIKeyGVRKSKOFAGDKHF-UHFFFAOYSA-N
XLogP4.10
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 6-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]quinoline-2-carboxylate with MolForge

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Related Compounds

methyl 3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741740
1-[6-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]quinolin-3-yl]ethanone
CID 66715820
methyl 6-bromo-4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)quinoline-2-carboxylate
CID 133350180
methyl 6-bromo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]quinoline-2-carboxylate
CID 133371470
methyl 6-bromo-4-[(1-methylpiperidin-4-yl)amino]quinoline-2-carboxylate
CID 133383309
methyl 6-hydroxy-4-(4-methylpiperazin-1-yl)quinoline-2-carboxylate
CID 142582046
methyl 6-bromo-4-[(1-prop-2-enylpiperidin-4-yl)amino]quinoline-2-carboxylate
CID 133320083
methyl 6-bromo-4-phenylmethoxyquinoline-2-carboxylate
CID 121351499
methyl 2-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylate
CID 167841074
methyl 6-bromo-4-[(3-methoxycyclohexyl)amino]quinoline-2-carboxylate
CID 133399422
methyl 4-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-fluoroquinoline-2-carboxylate
CID 69360102
[6-bromo-4-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone
CID 66716832

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]quinoline-2-carboxylate?
The IUPAC name of methyl 6-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]quinoline-2-carboxylate (CID 133317795) is methyl 6-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]quinoline-2-carboxylate.
What is the SMILES notation for methyl 6-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]quinoline-2-carboxylate?
The canonical SMILES for methyl 6-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]quinoline-2-carboxylate is COC(=O)c1cc(N2CCC(CN3CCCC3)CC2)c2cc(Br)ccc2n1.
What is the InChIKey of methyl 6-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]quinoline-2-carboxylate?
The InChIKey is GVRKSKOFAGDKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN3O2/c1-27-21(26)19-13-20(17-12-16(22)4-5-18(17)23-19)25-10-6-15(7-11-25)14-24-8-2-3-9-24/h4-5,12-13,15H,2-3,6-11,14H2,1H3.
What are the key properties of methyl 6-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]quinoline-2-carboxylate?
methyl 6-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]quinoline-2-carboxylate has a molecular weight of 432.36 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]quinoline-2-carboxylate is sourced from PubChem (CID 133317795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).