tert-butyl 4-amino-2,3-bis[5-methyl-2-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-oxobutanoate

C30H45N7O3 — CID 66869288

IUPACtert-butyl 4-amino-2,3-bis[5-methyl-2-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-oxobutanoate
SMILESCc1cnc(N2CCN(C)CC2)cc1C(C(N)=O)C(C(=O)OC(C)(C)C)c1cc(N2CCN(C)CC2)ncc1C
InChIInChI=1S/C30H45N7O3/c1-20-18-32-24(36-12-8-34(6)9-13-36)16-22(20)26(28(31)38)27(29(39)40-30(3,4)5)23-17-25(33-19-21(23)2)37-14-10-35(7)11-15-37/h16-19,26-27H,8-15H2,1-7H3,(H2,31,38)
InChIKeyUAMZGRVNGPFBGP-UHFFFAOYSA-N
MW551.74 g/mol
LogP2.29
Rot. Bonds7

About tert-butyl 4-amino-2,3-bis[5-methyl-2-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-oxobutanoate

tert-butyl 4-amino-2,3-bis[5-methyl-2-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-oxobutanoate (PubChem CID 66869288) has the molecular formula C30H45N7O3 and a molecular weight of 551.74 g/mol. Its IUPAC name is tert-butyl 4-amino-2,3-bis[5-methyl-2-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-amino-2,3-bis[5-methyl-2-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-oxobutanoate
PubChem CID66869288
Molecular FormulaC30H45N7O3
Molecular Weight551.74 g/mol
Exact Mass551.36
IUPAC Nametert-butyl 4-amino-2,3-bis[5-methyl-2-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-oxobutanoate
SMILESCc1cnc(N2CCN(C)CC2)cc1C(C(N)=O)C(C(=O)OC(C)(C)C)c1cc(N2CCN(C)CC2)ncc1C
InChIInChI=1S/C30H45N7O3/c1-20-18-32-24(36-12-8-34(6)9-13-36)16-22(20)26(28(31)38)27(29(39)40-30(3,4)5)23-17-25(33-19-21(23)2)37-14-10-35(7)11-15-37/h16-19,26-27H,8-15H2,1-7H3,(H2,31,38)
InChIKeyUAMZGRVNGPFBGP-UHFFFAOYSA-N
XLogP2.29
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.74
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-2,3-bis[5-methyl-2-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-oxobutanoate?
The IUPAC name of tert-butyl 4-amino-2,3-bis[5-methyl-2-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-oxobutanoate (CID 66869288) is tert-butyl 4-amino-2,3-bis[5-methyl-2-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-amino-2,3-bis[5-methyl-2-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-amino-2,3-bis[5-methyl-2-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-oxobutanoate is Cc1cnc(N2CCN(C)CC2)cc1C(C(N)=O)C(C(=O)OC(C)(C)C)c1cc(N2CCN(C)CC2)ncc1C.
What is the InChIKey of tert-butyl 4-amino-2,3-bis[5-methyl-2-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-oxobutanoate?
The InChIKey is UAMZGRVNGPFBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N7O3/c1-20-18-32-24(36-12-8-34(6)9-13-36)16-22(20)26(28(31)38)27(29(39)40-30(3,4)5)23-17-25(33-19-21(23)2)37-14-10-35(7)11-15-37/h16-19,26-27H,8-15H2,1-7H3,(H2,31,38).
What are the key properties of tert-butyl 4-amino-2,3-bis[5-methyl-2-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-oxobutanoate?
tert-butyl 4-amino-2,3-bis[5-methyl-2-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-oxobutanoate has a molecular weight of 551.74 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-2,3-bis[5-methyl-2-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-oxobutanoate is sourced from PubChem (CID 66869288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).