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

C36H48N6O4 — CID 58149558

IUPACtert-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
SMILESCCc1c(NC[C@H](CC(=O)Cc2ccc(OC)cc2)C(=O)OC(C)(C)C)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C36H48N6O4/c1-6-30-33(38-22-27(35(44)46-36(2,3)4)21-28(43)20-24-9-12-29(45-5)13-10-24)39-23-40-34(30)42-18-15-25(16-19-42)31-14-11-26-8-7-17-37-32(26)41-31/h9-14,23,25,27H,6-8,15-22H2,1-5H3,(H,37,41)(H,38,39,40)/t27-/m0/s1
InChIKeyQVPBTSNXEJEGJX-MHZLTWQESA-N
MW628.82 g/mol
LogP5.76
Rot. Bonds12

About 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

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 (PubChem CID 58149558) has the molecular formula C36H48N6O4 and a molecular weight of 628.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID58149558
Molecular FormulaC36H48N6O4
Molecular Weight628.82 g/mol
Exact Mass628.37
IUPAC Nametert-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
SMILESCCc1c(NC[C@H](CC(=O)Cc2ccc(OC)cc2)C(=O)OC(C)(C)C)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C36H48N6O4/c1-6-30-33(38-22-27(35(44)46-36(2,3)4)21-28(43)20-24-9-12-29(45-5)13-10-24)39-23-40-34(30)42-18-15-25(16-19-42)31-14-11-26-8-7-17-37-32(26)41-31/h9-14,23,25,27H,6-8,15-22H2,1-5H3,(H,37,41)(H,38,39,40)/t27-/m0/s1
InChIKeyQVPBTSNXEJEGJX-MHZLTWQESA-N
XLogP5.76
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.82
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

1-[6-[(4-methoxyphenyl)methyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxamide
CID 127041883
(2S)-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid
CID 139464186
Methyl 3-(4-fluorophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propanoate
CID 54136262
Tert-butyl 3-[2-[4-[[(4-amino-2-pyridinyl)amino]methyl]phenoxy]pyrimidin-4-yl]-3-(4-fluorophenyl)propanoate
CID 54374505
Tert-butyl 3-(4-fluorophenyl)-3-[2-[4-[6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]pyrimidin-4-yl]propanoate
CID 70159201
(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
ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidine-4-carbonyl]amino]propanoate
CID 134514582
Tert-butyl 3-(3-fluoro-4-methoxyphenyl)-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]propanoate
CID 134514704
2-[4-(4,4-Dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(pyrimidin-4-ylamino)-3-pyridinyl]acetic acid
CID 135216147
(2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(4-methoxybenzoyl)amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 157338135
(2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 160777484
2-(3-fluoro-4-methoxyphenyl)-1-[(3R)-3-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]ethanone
CID 92610375

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1c(NC[C@H](CC(=O)Cc2ccc(OC)cc2)C(=O)OC(C)(C)C)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.
What is the InChIKey of 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?
The InChIKey is QVPBTSNXEJEGJX-MHZLTWQESA-N. The full InChI is InChI=1S/C36H48N6O4/c1-6-30-33(38-22-27(35(44)46-36(2,3)4)21-28(43)20-24-9-12-29(45-5)13-10-24)39-23-40-34(30)42-18-15-25(16-19-42)31-14-11-26-8-7-17-37-32(26)41-31/h9-14,23,25,27H,6-8,15-22H2,1-5H3,(H,37,41)(H,38,39,40)/t27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 628.82 g/mol, XLogP of 5.76, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58149558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).