tert-butyl (1S,3S)-3-[(4-chloroanilino)methyl]-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C30H35ClN2O5 — CID 51031794

IUPACtert-butyl (1S,3S)-3-[(4-chloroanilino)methyl]-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1ccc([C@H]2c3cc(OC)c(OC)cc3C[C@@H](CNc3ccc(Cl)cc3)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H35ClN2O5/c1-30(2,3)38-29(34)33-23(18-32-22-11-9-21(31)10-12-22)15-20-16-26(36-5)27(37-6)17-25(20)28(33)19-7-13-24(35-4)14-8-19/h7-14,16-17,23,28,32H,15,18H2,1-6H3/t23-,28-/m0/s1
InChIKeyZIESNTWVLKUFHW-FIPFOOKPSA-N
MW539.07 g/mol
LogP6.73
Rot. Bonds7

About tert-butyl (1S,3S)-3-[(4-chloroanilino)methyl]-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (1S,3S)-3-[(4-chloroanilino)methyl]-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 51031794) has the molecular formula C30H35ClN2O5 and a molecular weight of 539.07 g/mol. Its IUPAC name is tert-butyl (1S,3S)-3-[(4-chloroanilino)methyl]-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3S)-3-[(4-chloroanilino)methyl]-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID51031794
Molecular FormulaC30H35ClN2O5
Molecular Weight539.07 g/mol
Exact Mass538.22
IUPAC Nametert-butyl (1S,3S)-3-[(4-chloroanilino)methyl]-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1ccc([C@H]2c3cc(OC)c(OC)cc3C[C@@H](CNc3ccc(Cl)cc3)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H35ClN2O5/c1-30(2,3)38-29(34)33-23(18-32-22-11-9-21(31)10-12-22)15-20-16-26(36-5)27(37-6)17-25(20)28(33)19-7-13-24(35-4)14-8-19/h7-14,16-17,23,28,32H,15,18H2,1-6H3/t23-,28-/m0/s1
InChIKeyZIESNTWVLKUFHW-FIPFOOKPSA-N
XLogP6.73
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.07
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3S)-3-[(4-chloroanilino)methyl]-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (1S,3S)-3-[(4-chloroanilino)methyl]-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 51031794) is tert-butyl (1S,3S)-3-[(4-chloroanilino)methyl]-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,3S)-3-[(4-chloroanilino)methyl]-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (1S,3S)-3-[(4-chloroanilino)methyl]-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is COc1ccc([C@H]2c3cc(OC)c(OC)cc3C[C@@H](CNc3ccc(Cl)cc3)N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (1S,3S)-3-[(4-chloroanilino)methyl]-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is ZIESNTWVLKUFHW-FIPFOOKPSA-N. The full InChI is InChI=1S/C30H35ClN2O5/c1-30(2,3)38-29(34)33-23(18-32-22-11-9-21(31)10-12-22)15-20-16-26(36-5)27(37-6)17-25(20)28(33)19-7-13-24(35-4)14-8-19/h7-14,16-17,23,28,32H,15,18H2,1-6H3/t23-,28-/m0/s1.
What are the key properties of tert-butyl (1S,3S)-3-[(4-chloroanilino)methyl]-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (1S,3S)-3-[(4-chloroanilino)methyl]-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 539.07 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3S)-3-[(4-chloroanilino)methyl]-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 51031794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).