5-bromopyridin-3-amine;tert-butyl 4-[3-(5-bromo-3-pyridinyl)-2-oxopropyl]piperidine-1-carboxylate;ethane;methane;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid

C39H65Br2N5O7 — CID 157093123

IUPAC5-bromopyridin-3-amine;tert-butyl 4-[3-(5-bromo-3-pyridinyl)-2-oxopropyl]piperidine-1-carboxylate;ethane;methane;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
SMILESC.C.CC.CC(C)(C)OC(=O)N1CCC(CC(=O)Cc2cncc(Br)c2)CC1.CC(C)(C)OC(=O)N1CCC(CC(=O)O)CC1.Nc1cncc(Br)c1
InChIInChI=1S/C18H25BrN2O3.C12H21NO4.C5H5BrN2.C2H6.2CH4/c1-18(2,3)24-17(23)21-6-4-13(5-7-21)9-16(22)10-14-8-15(19)12-20-11-14;1-12(2,3)17-11(16)13-6-4-9(5-7-13)8-10(14)15;6-4-1-5(7)3-8-2-4;1-2;;/h8,11-13H,4-7,9-10H2,1-3H3;9H,4-8H2,1-3H3,(H,14,15);1-3H,7H2;1-2H3;2*1H4
InChIKeyAEXADPCFWPNNJB-UHFFFAOYSA-N
MW875.78 g/mol
LogP9.83
Rot. Bonds6

About 5-bromopyridin-3-amine;tert-butyl 4-[3-(5-bromo-3-pyridinyl)-2-oxopropyl]piperidine-1-carboxylate;ethane;methane;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid

5-bromopyridin-3-amine;tert-butyl 4-[3-(5-bromo-3-pyridinyl)-2-oxopropyl]piperidine-1-carboxylate;ethane;methane;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid (PubChem CID 157093123) has the molecular formula C39H65Br2N5O7 and a molecular weight of 875.78 g/mol. Its IUPAC name is 5-bromopyridin-3-amine;tert-butyl 4-[3-(5-bromo-3-pyridinyl)-2-oxopropyl]piperidine-1-carboxylate;ethane;methane;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name5-bromopyridin-3-amine;tert-butyl 4-[3-(5-bromo-3-pyridinyl)-2-oxopropyl]piperidine-1-carboxylate;ethane;methane;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
PubChem CID157093123
Molecular FormulaC39H65Br2N5O7
Molecular Weight875.78 g/mol
Exact Mass873.33
IUPAC Name5-bromopyridin-3-amine;tert-butyl 4-[3-(5-bromo-3-pyridinyl)-2-oxopropyl]piperidine-1-carboxylate;ethane;methane;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
SMILESC.C.CC.CC(C)(C)OC(=O)N1CCC(CC(=O)Cc2cncc(Br)c2)CC1.CC(C)(C)OC(=O)N1CCC(CC(=O)O)CC1.Nc1cncc(Br)c1
InChIInChI=1S/C18H25BrN2O3.C12H21NO4.C5H5BrN2.C2H6.2CH4/c1-18(2,3)24-17(23)21-6-4-13(5-7-21)9-16(22)10-14-8-15(19)12-20-11-14;1-12(2,3)17-11(16)13-6-4-9(5-7-13)8-10(14)15;6-4-1-5(7)3-8-2-4;1-2;;/h8,11-13H,4-7,9-10H2,1-3H3;9H,4-8H2,1-3H3,(H,14,15);1-3H,7H2;1-2H3;2*1H4
InChIKeyAEXADPCFWPNNJB-UHFFFAOYSA-N
XLogP9.83
TPSA165.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.78
LogP ≤ 59.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-bromopyridin-3-amine;tert-butyl 4-[3-(5-bromo-3-pyridinyl)-2-oxopropyl]piperidine-1-carboxylate;ethane;methane;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid?
The IUPAC name of 5-bromopyridin-3-amine;tert-butyl 4-[3-(5-bromo-3-pyridinyl)-2-oxopropyl]piperidine-1-carboxylate;ethane;methane;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid (CID 157093123) is 5-bromopyridin-3-amine;tert-butyl 4-[3-(5-bromo-3-pyridinyl)-2-oxopropyl]piperidine-1-carboxylate;ethane;methane;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 5-bromopyridin-3-amine;tert-butyl 4-[3-(5-bromo-3-pyridinyl)-2-oxopropyl]piperidine-1-carboxylate;ethane;methane;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 5-bromopyridin-3-amine;tert-butyl 4-[3-(5-bromo-3-pyridinyl)-2-oxopropyl]piperidine-1-carboxylate;ethane;methane;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid is C.C.CC.CC(C)(C)OC(=O)N1CCC(CC(=O)Cc2cncc(Br)c2)CC1.CC(C)(C)OC(=O)N1CCC(CC(=O)O)CC1.Nc1cncc(Br)c1.
What is the InChIKey of 5-bromopyridin-3-amine;tert-butyl 4-[3-(5-bromo-3-pyridinyl)-2-oxopropyl]piperidine-1-carboxylate;ethane;methane;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid?
The InChIKey is AEXADPCFWPNNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O3.C12H21NO4.C5H5BrN2.C2H6.2CH4/c1-18(2,3)24-17(23)21-6-4-13(5-7-21)9-16(22)10-14-8-15(19)12-20-11-14;1-12(2,3)17-11(16)13-6-4-9(5-7-13)8-10(14)15;6-4-1-5(7)3-8-2-4;1-2;;/h8,11-13H,4-7,9-10H2,1-3H3;9H,4-8H2,1-3H3,(H,14,15);1-3H,7H2;1-2H3;2*1H4.
What are the key properties of 5-bromopyridin-3-amine;tert-butyl 4-[3-(5-bromo-3-pyridinyl)-2-oxopropyl]piperidine-1-carboxylate;ethane;methane;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid?
5-bromopyridin-3-amine;tert-butyl 4-[3-(5-bromo-3-pyridinyl)-2-oxopropyl]piperidine-1-carboxylate;ethane;methane;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid has a molecular weight of 875.78 g/mol, XLogP of 9.83, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopyridin-3-amine;tert-butyl 4-[3-(5-bromo-3-pyridinyl)-2-oxopropyl]piperidine-1-carboxylate;ethane;methane;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 157093123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).