tert-butyl (2S)-4-(1,3-benzodioxol-5-yl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoate

C35H44N6O5 — CID 58149566

IUPACtert-butyl (2S)-4-(1,3-benzodioxol-5-yl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoate
SMILESCCc1c(NC[C@H](CC(=O)c2ccc3c(c2)OCO3)C(=O)OC(C)(C)C)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C35H44N6O5/c1-5-26-32(37-19-25(34(43)46-35(2,3)4)17-28(42)24-9-11-29-30(18-24)45-21-44-29)38-20-39-33(26)41-15-12-22(13-16-41)27-10-8-23-7-6-14-36-31(23)40-27/h8-11,18,20,22,25H,5-7,12-17,19,21H2,1-4H3,(H,36,40)(H,37,38,39)/t25-/m0/s1
InChIKeyDXOGREYFNLRELE-VWLOTQADSA-N
MW628.77 g/mol
LogP5.55
Rot. Bonds10

About tert-butyl (2S)-4-(1,3-benzodioxol-5-yl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoate

tert-butyl (2S)-4-(1,3-benzodioxol-5-yl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoate (PubChem CID 58149566) has the molecular formula C35H44N6O5 and a molecular weight of 628.77 g/mol. Its IUPAC name is tert-butyl (2S)-4-(1,3-benzodioxol-5-yl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-4-(1,3-benzodioxol-5-yl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoate
PubChem CID58149566
Molecular FormulaC35H44N6O5
Molecular Weight628.77 g/mol
Exact Mass628.34
IUPAC Nametert-butyl (2S)-4-(1,3-benzodioxol-5-yl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoate
SMILESCCc1c(NC[C@H](CC(=O)c2ccc3c(c2)OCO3)C(=O)OC(C)(C)C)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C35H44N6O5/c1-5-26-32(37-19-25(34(43)46-35(2,3)4)17-28(42)24-9-11-29-30(18-24)45-21-44-29)38-20-39-33(26)41-15-12-22(13-16-41)27-10-8-23-7-6-14-36-31(23)40-27/h8-11,18,20,22,25H,5-7,12-17,19,21H2,1-4H3,(H,36,40)(H,37,38,39)/t25-/m0/s1
InChIKeyDXOGREYFNLRELE-VWLOTQADSA-N
XLogP5.55
TPSA127.80 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500628.77
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (2S)-4-(1,3-benzodioxol-5-yl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoate with MolForge

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Related Compounds

(2S)-5-(3,4-dimethoxyphenyl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxopentanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 91601643
(2S)-2-(1,3-benzodioxol-5-ylmethylamino)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 157391610
(2S)-2-(1,3-benzodioxole-5-carbonylamino)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 159751261
4-[1-(1,3-Benzodioxol-5-ylcarbonyl)-4-piperidinyl]-5-(3-methoxyphenyl)-2-(4-pyridinyl)pyrimidine
CID 26352467
[1-(2-Amino-6-methylpyrimidin-4-yl)piperidin-3-yl](1,3-benzodioxol-5-yl)methanone
CID 56861020
N-[1-(4-propan-2-yl-5-pyridin-4-ylpyrimidin-2-yl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
CID 92580681
[1-(4-Amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]-(1,3-benzodioxol-5-yl)methanone
CID 20531352
tert-butyl (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-5-(4-methoxyphenyl)-4-oxopentanoate
CID 58149558
(2S)-4-(1,3-benzodioxol-5-yl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoic acid
CID 58149597
(2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 58149606
(2S)-4-(1,3-benzodioxol-5-yl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]butanoic acid
CID 58149609
tert-butyl (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-(4-methoxyphenyl)-4-oxobutanoate
CID 58149626

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-(1,3-benzodioxol-5-yl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoate?
The IUPAC name of tert-butyl (2S)-4-(1,3-benzodioxol-5-yl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoate (CID 58149566) is tert-butyl (2S)-4-(1,3-benzodioxol-5-yl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (2S)-4-(1,3-benzodioxol-5-yl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoate?
The canonical SMILES for tert-butyl (2S)-4-(1,3-benzodioxol-5-yl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoate is CCc1c(NC[C@H](CC(=O)c2ccc3c(c2)OCO3)C(=O)OC(C)(C)C)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.
What is the InChIKey of tert-butyl (2S)-4-(1,3-benzodioxol-5-yl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoate?
The InChIKey is DXOGREYFNLRELE-VWLOTQADSA-N. The full InChI is InChI=1S/C35H44N6O5/c1-5-26-32(37-19-25(34(43)46-35(2,3)4)17-28(42)24-9-11-29-30(18-24)45-21-44-29)38-20-39-33(26)41-15-12-22(13-16-41)27-10-8-23-7-6-14-36-31(23)40-27/h8-11,18,20,22,25H,5-7,12-17,19,21H2,1-4H3,(H,36,40)(H,37,38,39)/t25-/m0/s1.
What are the key properties of tert-butyl (2S)-4-(1,3-benzodioxol-5-yl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoate?
tert-butyl (2S)-4-(1,3-benzodioxol-5-yl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoate has a molecular weight of 628.77 g/mol, XLogP of 5.55, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-(1,3-benzodioxol-5-yl)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoate is sourced from PubChem (CID 58149566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).