tert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;2-[4-[6-[4-(3-chlorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-yl]piperazin-2-yl]acetic acid

C35H43ClN8O6 — CID 161499207

IUPACtert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;2-[4-[6-[4-(3-chlorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-yl]piperazin-2-yl]acetic acid
SMILESCOC(=O)CC1CNCCN1C(=O)OC(C)(C)C.O=C(O)CC1CN(c2cnc3ccc(-c4[nH]cnc4-c4cccc(Cl)c4)nc3c2)CCN1
InChIInChI=1S/C23H21ClN6O2.C12H22N2O4/c24-15-3-1-2-14(8-15)22-23(28-13-27-22)19-5-4-18-20(29-19)10-17(11-26-18)30-7-6-25-16(12-30)9-21(31)32;1-12(2,3)18-11(16)14-6-5-13-8-9(14)7-10(15)17-4/h1-5,8,10-11,13,16,25H,6-7,9,12H2,(H,27,28)(H,31,32);9,13H,5-8H2,1-4H3
InChIKeyWGPPXXPJKRRMEE-UHFFFAOYSA-N
MW707.23 g/mol
LogP4.35
Rot. Bonds7

About tert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;2-[4-[6-[4-(3-chlorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-yl]piperazin-2-yl]acetic acid

tert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;2-[4-[6-[4-(3-chlorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-yl]piperazin-2-yl]acetic acid (PubChem CID 161499207) has the molecular formula C35H43ClN8O6 and a molecular weight of 707.23 g/mol. Its IUPAC name is tert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;2-[4-[6-[4-(3-chlorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-yl]piperazin-2-yl]acetic acid.

Molecular Properties

Compound Nametert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;2-[4-[6-[4-(3-chlorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-yl]piperazin-2-yl]acetic acid
PubChem CID161499207
Molecular FormulaC35H43ClN8O6
Molecular Weight707.23 g/mol
Exact Mass706.30
IUPAC Nametert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;2-[4-[6-[4-(3-chlorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-yl]piperazin-2-yl]acetic acid
SMILESCOC(=O)CC1CNCCN1C(=O)OC(C)(C)C.O=C(O)CC1CN(c2cnc3ccc(-c4[nH]cnc4-c4cccc(Cl)c4)nc3c2)CCN1
InChIInChI=1S/C23H21ClN6O2.C12H22N2O4/c24-15-3-1-2-14(8-15)22-23(28-13-27-22)19-5-4-18-20(29-19)10-17(11-26-18)30-7-6-25-16(12-30)9-21(31)32;1-12(2,3)18-11(16)14-6-5-13-8-9(14)7-10(15)17-4/h1-5,8,10-11,13,16,25H,6-7,9,12H2,(H,27,28)(H,31,32);9,13H,5-8H2,1-4H3
InChIKeyWGPPXXPJKRRMEE-UHFFFAOYSA-N
XLogP4.35
TPSA174.90 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.23
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

tert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;2-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]piperazin-2-yl]acetic acid
CID 159065976
methyl 2-[4-[6-[4-(3-chlorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-yl]piperazin-2-yl]acetate
CID 146661740
azetidin-3-ylmethyl 2-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]piperazin-2-yl]acetate
CID 167366888
methyl 2-[4-[2-[[6-[4-(5-chloro-2-fluorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-yl]amino]ethyl]piperazin-2-yl]acetate
CID 146662046
(2R)-4-[6-[4-(5-chloro-2,4-difluorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylic acid
CID 146662137
7-[3-(methoxymethyl)piperazin-1-yl]-2-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-1,5-naphthyridine
CID 167367071
tert-butyl (2S)-2-(4-chlorophenyl)piperazine-1-carboxylate
CID 51556790
methyl 2-[4-[2-[[6-[2-(5-chloro-2-fluorophenyl)-4,5-dihydro-1H-azepin-3-yl]-1,5-naphthyridin-3-yl]amino]ethyl]piperazin-2-yl]acetate
CID 154933492
tert-butyl 2-[(5-chloro-1H-indol-2-yl)methyl]piperazine-1-carboxylate
CID 175814346
tert-butyl (2R)-4-[5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-(2-methylpropyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(2-methylpropyl)piperazine-1-carboxylate;4-chloro-5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidine;cyclopropanecarboxylic acid;cyclopropyl-[(2R)-4-[5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-(2-methylpropyl)piperazin-1-yl]methanone;5-isocyano-4-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine;hydrochloride
CID 162128833
tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl (2S)-2-ethylpiperazine-1-carboxylate;methane;methyl 5-bromopyridine-2-carboxylate;hydrochloride
CID 158145270
tert-butyl 2-[2-(1-hydroxycyclohexyl)-2-quinolin-3-ylethyl]piperazine-1-carboxylate
CID 141116433

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;2-[4-[6-[4-(3-chlorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-yl]piperazin-2-yl]acetic acid?
The IUPAC name of tert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;2-[4-[6-[4-(3-chlorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-yl]piperazin-2-yl]acetic acid (CID 161499207) is tert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;2-[4-[6-[4-(3-chlorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-yl]piperazin-2-yl]acetic acid.
What is the SMILES notation for tert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;2-[4-[6-[4-(3-chlorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-yl]piperazin-2-yl]acetic acid?
The canonical SMILES for tert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;2-[4-[6-[4-(3-chlorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-yl]piperazin-2-yl]acetic acid is COC(=O)CC1CNCCN1C(=O)OC(C)(C)C.O=C(O)CC1CN(c2cnc3ccc(-c4[nH]cnc4-c4cccc(Cl)c4)nc3c2)CCN1.
What is the InChIKey of tert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;2-[4-[6-[4-(3-chlorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-yl]piperazin-2-yl]acetic acid?
The InChIKey is WGPPXXPJKRRMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O2.C12H22N2O4/c24-15-3-1-2-14(8-15)22-23(28-13-27-22)19-5-4-18-20(29-19)10-17(11-26-18)30-7-6-25-16(12-30)9-21(31)32;1-12(2,3)18-11(16)14-6-5-13-8-9(14)7-10(15)17-4/h1-5,8,10-11,13,16,25H,6-7,9,12H2,(H,27,28)(H,31,32);9,13H,5-8H2,1-4H3.
What are the key properties of tert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;2-[4-[6-[4-(3-chlorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-yl]piperazin-2-yl]acetic acid?
tert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;2-[4-[6-[4-(3-chlorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-yl]piperazin-2-yl]acetic acid has a molecular weight of 707.23 g/mol, XLogP of 4.35, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;2-[4-[6-[4-(3-chlorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-yl]piperazin-2-yl]acetic acid is sourced from PubChem (CID 161499207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).