[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-methoxycarbonyl-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride

C39H53ClN4O9 — CID 159422394

IUPAC[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-methoxycarbonyl-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1.COC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](C)C(C)(C)C.Cl
InChIInChI=1S/C23H32N2O5.C16H20N2O4.ClH/c1-15(23(2,3)4)20(26)25-14-18(12-19(25)21(27)29-5)30-22(28)24-11-10-16-8-6-7-9-17(16)13-24;1-21-15(19)14-8-13(9-17-14)22-16(20)18-7-6-11-4-2-3-5-12(11)10-18;/h6-9,15,18-19H,10-14H2,1-5H3;2-5,13-14,17H,6-10H2,1H3;1H/t15-,18-,19+;13-,14+;/m11./s1
InChIKeyGMGRIKITECJGGZ-NTGFKRSISA-N
MW757.33 g/mol
LogP4.51
Rot. Bonds5

About [(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-methoxycarbonyl-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride

[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-methoxycarbonyl-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride (PubChem CID 159422394) has the molecular formula C39H53ClN4O9 and a molecular weight of 757.33 g/mol. Its IUPAC name is [(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-methoxycarbonyl-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride.

Molecular Properties

Compound Name[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-methoxycarbonyl-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
PubChem CID159422394
Molecular FormulaC39H53ClN4O9
Molecular Weight757.33 g/mol
Exact Mass756.35
IUPAC Name[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-methoxycarbonyl-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1.COC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](C)C(C)(C)C.Cl
InChIInChI=1S/C23H32N2O5.C16H20N2O4.ClH/c1-15(23(2,3)4)20(26)25-14-18(12-19(25)21(27)29-5)30-22(28)24-11-10-16-8-6-7-9-17(16)13-24;1-21-15(19)14-8-13(9-17-14)22-16(20)18-7-6-11-4-2-3-5-12(11)10-18;/h6-9,15,18-19H,10-14H2,1-5H3;2-5,13-14,17H,6-10H2,1H3;1H/t15-,18-,19+;13-,14+;/m11./s1
InChIKeyGMGRIKITECJGGZ-NTGFKRSISA-N
XLogP4.51
TPSA144.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500757.33
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-methoxycarbonyl-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-methoxycarbonyl-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride?
The IUPAC name of [(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-methoxycarbonyl-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride (CID 159422394) is [(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-methoxycarbonyl-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride.
What is the SMILES notation for [(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-methoxycarbonyl-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride?
The canonical SMILES for [(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-methoxycarbonyl-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride is COC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1.COC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](C)C(C)(C)C.Cl.
What is the InChIKey of [(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-methoxycarbonyl-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride?
The InChIKey is GMGRIKITECJGGZ-NTGFKRSISA-N. The full InChI is InChI=1S/C23H32N2O5.C16H20N2O4.ClH/c1-15(23(2,3)4)20(26)25-14-18(12-19(25)21(27)29-5)30-22(28)24-11-10-16-8-6-7-9-17(16)13-24;1-21-15(19)14-8-13(9-17-14)22-16(20)18-7-6-11-4-2-3-5-12(11)10-18;/h6-9,15,18-19H,10-14H2,1-5H3;2-5,13-14,17H,6-10H2,1H3;1H/t15-,18-,19+;13-,14+;/m11./s1.
What are the key properties of [(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-methoxycarbonyl-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride?
[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-methoxycarbonyl-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride has a molecular weight of 757.33 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-methoxycarbonyl-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride is sourced from PubChem (CID 159422394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).