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

C36H46N8O2 — CID 59550799

IUPACtert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(quinolin-3-ylmethylamino)propanoate
SMILESCCc1c(NC[C@H](NCc2cnc3ccccc3c2)C(=O)OC(C)(C)C)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C36H46N8O2/c1-5-28-33(40-22-31(35(45)46-36(2,3)4)39-21-24-19-27-9-6-7-11-29(27)38-20-24)41-23-42-34(28)44-17-14-25(15-18-44)30-13-12-26-10-8-16-37-32(26)43-30/h6-7,9,11-13,19-20,23,25,31,39H,5,8,10,14-18,21-22H2,1-4H3,(H,37,43)(H,40,41,42)/t31-/m0/s1
InChIKeyXRPOLRRGQOTYMF-HKBQPEDESA-N
MW622.82 g/mol
LogP5.64
Rot. Bonds10

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

tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(quinolin-3-ylmethylamino)propanoate (PubChem CID 59550799) has the molecular formula C36H46N8O2 and a molecular weight of 622.82 g/mol. Its IUPAC name is tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(quinolin-3-ylmethylamino)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(quinolin-3-ylmethylamino)propanoate
PubChem CID59550799
Molecular FormulaC36H46N8O2
Molecular Weight622.82 g/mol
Exact Mass622.37
IUPAC Nametert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(quinolin-3-ylmethylamino)propanoate
SMILESCCc1c(NC[C@H](NCc2cnc3ccccc3c2)C(=O)OC(C)(C)C)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C36H46N8O2/c1-5-28-33(40-22-31(35(45)46-36(2,3)4)39-21-24-19-27-9-6-7-11-29(27)38-20-24)41-23-42-34(28)44-17-14-25(15-18-44)30-13-12-26-10-8-16-37-32(26)43-30/h6-7,9,11-13,19-20,23,25,31,39H,5,8,10,14-18,21-22H2,1-4H3,(H,37,43)(H,40,41,42)/t31-/m0/s1
InChIKeyXRPOLRRGQOTYMF-HKBQPEDESA-N
XLogP5.64
TPSA117.19 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.82
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(quinolin-3-ylmethylamino)propanoate?
The IUPAC name of tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(quinolin-3-ylmethylamino)propanoate (CID 59550799) is tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(quinolin-3-ylmethylamino)propanoate.
What is the SMILES notation for tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(quinolin-3-ylmethylamino)propanoate?
The canonical SMILES for tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(quinolin-3-ylmethylamino)propanoate is CCc1c(NC[C@H](NCc2cnc3ccccc3c2)C(=O)OC(C)(C)C)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.
What is the InChIKey of tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(quinolin-3-ylmethylamino)propanoate?
The InChIKey is XRPOLRRGQOTYMF-HKBQPEDESA-N. The full InChI is InChI=1S/C36H46N8O2/c1-5-28-33(40-22-31(35(45)46-36(2,3)4)39-21-24-19-27-9-6-7-11-29(27)38-20-24)41-23-42-34(28)44-17-14-25(15-18-44)30-13-12-26-10-8-16-37-32(26)43-30/h6-7,9,11-13,19-20,23,25,31,39H,5,8,10,14-18,21-22H2,1-4H3,(H,37,43)(H,40,41,42)/t31-/m0/s1.
What are the key properties of tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(quinolin-3-ylmethylamino)propanoate?
tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(quinolin-3-ylmethylamino)propanoate has a molecular weight of 622.82 g/mol, XLogP of 5.64, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(quinolin-3-ylmethylamino)propanoate is sourced from PubChem (CID 59550799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).