tert-butyl 7-(2-hydroxyethyl)-2-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;bis(tert-butyl 3-(2-methylpyrimidin-5-yl)-3-[5-[2-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoate);methane;tris(2-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)ethanol)

C115H153N15O12 — CID 159371331

IUPACtert-butyl 7-(2-hydroxyethyl)-2-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;bis(tert-butyl 3-(2-methylpyrimidin-5-yl)-3-[5-[2-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoate);methane;tris(2-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)ethanol)
SMILESC.CC1CCc2ccc(CCO)nc2C1.CC1CCc2ccc(CCO)nc2C1.CC1CCc2ccc(CCO)nc2C1.CC1CCc2ccc(CCO)nc2N1C(=O)OC(C)(C)C.Cc1ncc(C(CC(=O)OC(C)(C)C)n2ncc3cc(OCCc4ccc5c(n4)CC(C)CC5)ccc32)cn1.Cc1ncc(C(CC(=O)OC(C)(C)C)n2ncc3cc(OCCc4ccc5c(n4)CC(C)CC5)ccc32)cn1
InChIInChI=1S/2C31H37N5O3.C16H24N2O3.3C12H17NO.CH4/c2*1-20-6-7-22-8-9-25(35-27(22)14-20)12-13-38-26-10-11-28-23(15-26)19-34-36(28)29(16-30(37)39-31(3,4)5)24-17-32-21(2)33-18-24;1-11-5-6-12-7-8-13(9-10-19)17-14(12)18(11)15(20)21-16(2,3)4;3*1-9-2-3-10-4-5-11(6-7-14)13-12(10)8-9;/h2*8-11,15,17-20,29H,6-7,12-14,16H2,1-5H3;7-8,11,19H,5-6,9-10H2,1-4H3;3*4-5,9,14H,2-3,6-8H2,1H3;1H4
InChIKeyLJTYZFUVKHIQMR-UHFFFAOYSA-N
MW1937.58 g/mol
LogP19.75
Rot. Bonds24

About tert-butyl 7-(2-hydroxyethyl)-2-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;bis(tert-butyl 3-(2-methylpyrimidin-5-yl)-3-[5-[2-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoate);methane;tris(2-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)ethanol)

tert-butyl 7-(2-hydroxyethyl)-2-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;bis(tert-butyl 3-(2-methylpyrimidin-5-yl)-3-[5-[2-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoate);methane;tris(2-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)ethanol) (PubChem CID 159371331) has the molecular formula C115H153N15O12 and a molecular weight of 1937.58 g/mol. Its IUPAC name is tert-butyl 7-(2-hydroxyethyl)-2-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;bis(tert-butyl 3-(2-methylpyrimidin-5-yl)-3-[5-[2-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoate);methane;tris(2-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)ethanol).

Molecular Properties

Compound Nametert-butyl 7-(2-hydroxyethyl)-2-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;bis(tert-butyl 3-(2-methylpyrimidin-5-yl)-3-[5-[2-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoate);methane;tris(2-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)ethanol)
PubChem CID159371331
Molecular FormulaC115H153N15O12
Molecular Weight1937.58 g/mol
Exact Mass1936.18
IUPAC Nametert-butyl 7-(2-hydroxyethyl)-2-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;bis(tert-butyl 3-(2-methylpyrimidin-5-yl)-3-[5-[2-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoate);methane;tris(2-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)ethanol)
SMILESC.CC1CCc2ccc(CCO)nc2C1.CC1CCc2ccc(CCO)nc2C1.CC1CCc2ccc(CCO)nc2C1.CC1CCc2ccc(CCO)nc2N1C(=O)OC(C)(C)C.Cc1ncc(C(CC(=O)OC(C)(C)C)n2ncc3cc(OCCc4ccc5c(n4)CC(C)CC5)ccc32)cn1.Cc1ncc(C(CC(=O)OC(C)(C)C)n2ncc3cc(OCCc4ccc5c(n4)CC(C)CC5)ccc32)cn1
InChIInChI=1S/2C31H37N5O3.C16H24N2O3.3C12H17NO.CH4/c2*1-20-6-7-22-8-9-25(35-27(22)14-20)12-13-38-26-10-11-28-23(15-26)19-34-36(28)29(16-30(37)39-31(3,4)5)24-17-32-21(2)33-18-24;1-11-5-6-12-7-8-13(9-10-19)17-14(12)18(11)15(20)21-16(2,3)4;3*1-9-2-3-10-4-5-11(6-7-14)13-12(10)8-9;/h2*8-11,15,17-20,29H,6-7,12-14,16H2,1-5H3;7-8,11,19H,5-6,9-10H2,1-4H3;3*4-5,9,14H,2-3,6-8H2,1H3;1H4
InChIKeyLJTYZFUVKHIQMR-UHFFFAOYSA-N
XLogP19.75
TPSA346.06 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds24
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001937.58
LogP ≤ 519.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 7-(2-hydroxyethyl)-2-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;bis(tert-butyl 3-(2-methylpyrimidin-5-yl)-3-[5-[2-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoate);methane;tris(2-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)ethanol) with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(2-hydroxyethyl)-2-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;bis(tert-butyl 3-(2-methylpyrimidin-5-yl)-3-[5-[2-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoate);methane;tris(2-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)ethanol)?
The IUPAC name of tert-butyl 7-(2-hydroxyethyl)-2-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;bis(tert-butyl 3-(2-methylpyrimidin-5-yl)-3-[5-[2-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoate);methane;tris(2-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)ethanol) (CID 159371331) is tert-butyl 7-(2-hydroxyethyl)-2-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;bis(tert-butyl 3-(2-methylpyrimidin-5-yl)-3-[5-[2-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoate);methane;tris(2-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)ethanol).
What is the SMILES notation for tert-butyl 7-(2-hydroxyethyl)-2-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;bis(tert-butyl 3-(2-methylpyrimidin-5-yl)-3-[5-[2-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoate);methane;tris(2-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)ethanol)?
The canonical SMILES for tert-butyl 7-(2-hydroxyethyl)-2-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;bis(tert-butyl 3-(2-methylpyrimidin-5-yl)-3-[5-[2-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoate);methane;tris(2-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)ethanol) is C.CC1CCc2ccc(CCO)nc2C1.CC1CCc2ccc(CCO)nc2C1.CC1CCc2ccc(CCO)nc2C1.CC1CCc2ccc(CCO)nc2N1C(=O)OC(C)(C)C.Cc1ncc(C(CC(=O)OC(C)(C)C)n2ncc3cc(OCCc4ccc5c(n4)CC(C)CC5)ccc32)cn1.Cc1ncc(C(CC(=O)OC(C)(C)C)n2ncc3cc(OCCc4ccc5c(n4)CC(C)CC5)ccc32)cn1.
What is the InChIKey of tert-butyl 7-(2-hydroxyethyl)-2-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;bis(tert-butyl 3-(2-methylpyrimidin-5-yl)-3-[5-[2-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoate);methane;tris(2-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)ethanol)?
The InChIKey is LJTYZFUVKHIQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H37N5O3.C16H24N2O3.3C12H17NO.CH4/c2*1-20-6-7-22-8-9-25(35-27(22)14-20)12-13-38-26-10-11-28-23(15-26)19-34-36(28)29(16-30(37)39-31(3,4)5)24-17-32-21(2)33-18-24;1-11-5-6-12-7-8-13(9-10-19)17-14(12)18(11)15(20)21-16(2,3)4;3*1-9-2-3-10-4-5-11(6-7-14)13-12(10)8-9;/h2*8-11,15,17-20,29H,6-7,12-14,16H2,1-5H3;7-8,11,19H,5-6,9-10H2,1-4H3;3*4-5,9,14H,2-3,6-8H2,1H3;1H4.
What are the key properties of tert-butyl 7-(2-hydroxyethyl)-2-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;bis(tert-butyl 3-(2-methylpyrimidin-5-yl)-3-[5-[2-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoate);methane;tris(2-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)ethanol)?
tert-butyl 7-(2-hydroxyethyl)-2-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;bis(tert-butyl 3-(2-methylpyrimidin-5-yl)-3-[5-[2-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoate);methane;tris(2-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)ethanol) has a molecular weight of 1937.58 g/mol, XLogP of 19.75, 24 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(2-hydroxyethyl)-2-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;bis(tert-butyl 3-(2-methylpyrimidin-5-yl)-3-[5-[2-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoate);methane;tris(2-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)ethanol) is sourced from PubChem (CID 159371331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).