tert-butyl (1S)-6-(4-ethyl-N-methylanilino)-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1R)-6-(4-ethyl-N-methylanilino)-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C64H78N6O8 — CID 159220831

IUPACtert-butyl (1S)-6-(4-ethyl-N-methylanilino)-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1R)-6-(4-ethyl-N-methylanilino)-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCc1ccc(N(C)c2ccc3c(c2)CCN(C(=O)OC(C)(C)C)[C@@H]3CCc2cnccc2C(=O)OC)cc1.CCc1ccc(N(C)c2ccc3c(c2)CCN(C(=O)OC(C)(C)C)[C@H]3CCc2cnccc2C(=O)OC)cc1
InChIInChI=1S/2C32H39N3O4/c2*1-7-22-8-11-25(12-9-22)34(5)26-13-14-27-23(20-26)17-19-35(31(37)39-32(2,3)4)29(27)15-10-24-21-33-18-16-28(24)30(36)38-6/h2*8-9,11-14,16,18,20-21,29H,7,10,15,17,19H2,1-6H3/t2*29-/m10/s1
InChIKeyKRQVKHCCMRMIAD-QMUMRZNJSA-N
MW1059.36 g/mol
LogP13.33
Rot. Bonds14

About tert-butyl (1S)-6-(4-ethyl-N-methylanilino)-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1R)-6-(4-ethyl-N-methylanilino)-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (1S)-6-(4-ethyl-N-methylanilino)-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1R)-6-(4-ethyl-N-methylanilino)-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 159220831) has the molecular formula C64H78N6O8 and a molecular weight of 1059.36 g/mol. Its IUPAC name is tert-butyl (1S)-6-(4-ethyl-N-methylanilino)-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1R)-6-(4-ethyl-N-methylanilino)-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-6-(4-ethyl-N-methylanilino)-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1R)-6-(4-ethyl-N-methylanilino)-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID159220831
Molecular FormulaC64H78N6O8
Molecular Weight1059.36 g/mol
Exact Mass1058.59
IUPAC Nametert-butyl (1S)-6-(4-ethyl-N-methylanilino)-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1R)-6-(4-ethyl-N-methylanilino)-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCc1ccc(N(C)c2ccc3c(c2)CCN(C(=O)OC(C)(C)C)[C@@H]3CCc2cnccc2C(=O)OC)cc1.CCc1ccc(N(C)c2ccc3c(c2)CCN(C(=O)OC(C)(C)C)[C@H]3CCc2cnccc2C(=O)OC)cc1
InChIInChI=1S/2C32H39N3O4/c2*1-7-22-8-11-25(12-9-22)34(5)26-13-14-27-23(20-26)17-19-35(31(37)39-32(2,3)4)29(27)15-10-24-21-33-18-16-28(24)30(36)38-6/h2*8-9,11-14,16,18,20-21,29H,7,10,15,17,19H2,1-6H3/t2*29-/m10/s1
InChIKeyKRQVKHCCMRMIAD-QMUMRZNJSA-N
XLogP13.33
TPSA143.94 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.36
LogP ≤ 513.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl (1S)-6-(4-ethyl-N-methylanilino)-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1R)-6-(4-ethyl-N-methylanilino)-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-6-(4-ethyl-N-methylanilino)-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1R)-6-(4-ethyl-N-methylanilino)-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (1S)-6-(4-ethyl-N-methylanilino)-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1R)-6-(4-ethyl-N-methylanilino)-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 159220831) is tert-butyl (1S)-6-(4-ethyl-N-methylanilino)-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1R)-6-(4-ethyl-N-methylanilino)-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (1S)-6-(4-ethyl-N-methylanilino)-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1R)-6-(4-ethyl-N-methylanilino)-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (1S)-6-(4-ethyl-N-methylanilino)-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1R)-6-(4-ethyl-N-methylanilino)-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCc1ccc(N(C)c2ccc3c(c2)CCN(C(=O)OC(C)(C)C)[C@@H]3CCc2cnccc2C(=O)OC)cc1.CCc1ccc(N(C)c2ccc3c(c2)CCN(C(=O)OC(C)(C)C)[C@H]3CCc2cnccc2C(=O)OC)cc1.
What is the InChIKey of tert-butyl (1S)-6-(4-ethyl-N-methylanilino)-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1R)-6-(4-ethyl-N-methylanilino)-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is KRQVKHCCMRMIAD-QMUMRZNJSA-N. The full InChI is InChI=1S/2C32H39N3O4/c2*1-7-22-8-11-25(12-9-22)34(5)26-13-14-27-23(20-26)17-19-35(31(37)39-32(2,3)4)29(27)15-10-24-21-33-18-16-28(24)30(36)38-6/h2*8-9,11-14,16,18,20-21,29H,7,10,15,17,19H2,1-6H3/t2*29-/m10/s1.
What are the key properties of tert-butyl (1S)-6-(4-ethyl-N-methylanilino)-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1R)-6-(4-ethyl-N-methylanilino)-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (1S)-6-(4-ethyl-N-methylanilino)-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1R)-6-(4-ethyl-N-methylanilino)-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 1059.36 g/mol, XLogP of 13.33, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-6-(4-ethyl-N-methylanilino)-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1R)-6-(4-ethyl-N-methylanilino)-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 159220831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).