2-O-tert-butyl 7-O-methyl 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate

C32H37N3O6 — CID 121453627

IUPAC2-O-tert-butyl 7-O-methyl 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate
SMILESCOC(=O)c1cc2c(cc1-c1cc(C(=O)N(C)c3ccc(O)cc3)c3n1CCCC3)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C32H37N3O6/c1-32(2,3)41-31(39)34-15-13-20-16-24(25(30(38)40-5)17-21(20)19-34)28-18-26(27-8-6-7-14-35(27)28)29(37)33(4)22-9-11-23(36)12-10-22/h9-12,16-18,36H,6-8,13-15,19H2,1-5H3
InChIKeyUCIHYAZNVJSJOO-UHFFFAOYSA-N
MW559.66 g/mol
LogP5.55
Rot. Bonds4

About 2-O-tert-butyl 7-O-methyl 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate

2-O-tert-butyl 7-O-methyl 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate (PubChem CID 121453627) has the molecular formula C32H37N3O6 and a molecular weight of 559.66 g/mol. Its IUPAC name is 2-O-tert-butyl 7-O-methyl 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 7-O-methyl 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate
PubChem CID121453627
Molecular FormulaC32H37N3O6
Molecular Weight559.66 g/mol
Exact Mass559.27
IUPAC Name2-O-tert-butyl 7-O-methyl 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate
SMILESCOC(=O)c1cc2c(cc1-c1cc(C(=O)N(C)c3ccc(O)cc3)c3n1CCCC3)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C32H37N3O6/c1-32(2,3)41-31(39)34-15-13-20-16-24(25(30(38)40-5)17-21(20)19-34)28-18-26(27-8-6-7-14-35(27)28)29(37)33(4)22-9-11-23(36)12-10-22/h9-12,16-18,36H,6-8,13-15,19H2,1-5H3
InChIKeyUCIHYAZNVJSJOO-UHFFFAOYSA-N
XLogP5.55
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.66
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-O-tert-butyl 7-O-methyl 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate with MolForge

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Related Compounds

2-O-tert-butyl 6-O-methyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate
CID 152598881
(4-fluorophenyl) 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121453429
disodium;[4-[methyl-[3-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-phenoxycarbonyl-3,4-dihydro-1H-isoquinolin-6-yl]-5,6,7,8-tetrahydroindolizine-1-carbonyl]amino]phenyl] phosphate
CID 121453872
2-O-tert-butyl 5-O,6-O-dimethyl 1,3-dihydroisoindole-2,5,6-tricarboxylate
CID 154730420
N-(4-hydroxyphenyl)-N-methyl-3-[6-[(3R)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-propanoyl-1,3-dihydroisoindol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride
CID 142772706
tert-butyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-O-tert-butyl 7-O-methyl 6-fluoro-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate
CID 163517935
5-[1-[(4-hydroxyphenyl)-phenylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-dihydroisoindole-2-carboxylic acid
CID 121453870
tert-butyl 6-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461233
tert-butyl 7-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461216
N-methyl-3-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 121453806
N-(4-hydroxyphenyl)-N-methyl-3-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;dihydrochloride
CID 121453712
N-methyl-3-[7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(morpholin-4-ylmethyl)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 121453562

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 7-O-methyl 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 7-O-methyl 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate (CID 121453627) is 2-O-tert-butyl 7-O-methyl 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 7-O-methyl 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 7-O-methyl 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate is COC(=O)c1cc2c(cc1-c1cc(C(=O)N(C)c3ccc(O)cc3)c3n1CCCC3)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 2-O-tert-butyl 7-O-methyl 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate?
The InChIKey is UCIHYAZNVJSJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O6/c1-32(2,3)41-31(39)34-15-13-20-16-24(25(30(38)40-5)17-21(20)19-34)28-18-26(27-8-6-7-14-35(27)28)29(37)33(4)22-9-11-23(36)12-10-22/h9-12,16-18,36H,6-8,13-15,19H2,1-5H3.
What are the key properties of 2-O-tert-butyl 7-O-methyl 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate?
2-O-tert-butyl 7-O-methyl 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate has a molecular weight of 559.66 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 7-O-methyl 6-[1-[(4-hydroxyphenyl)-methylcarbamoyl]-5,6,7,8-tetrahydroindolizin-3-yl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate is sourced from PubChem (CID 121453627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).