methyl 6-methoxy-2-(6-methoxy-1,3-benzoxazol-2-yl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate

C27H26N2O6 — CID 175090411

IUPACmethyl 6-methoxy-2-(6-methoxy-1,3-benzoxazol-2-yl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2c(ccc(OC)c2OCc2ccccc2)CN1c1nc2ccc(OC)cc2o1
InChIInChI=1S/C27H26N2O6/c1-31-19-10-11-21-24(13-19)35-27(28-21)29-15-18-9-12-23(32-2)25(20(18)14-22(29)26(30)33-3)34-16-17-7-5-4-6-8-17/h4-13,22H,14-16H2,1-3H3
InChIKeyVNSMQMWJAPNUGI-UHFFFAOYSA-N
MW474.51 g/mol
LogP4.53
Rot. Bonds7

About methyl 6-methoxy-2-(6-methoxy-1,3-benzoxazol-2-yl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl 6-methoxy-2-(6-methoxy-1,3-benzoxazol-2-yl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 175090411) has the molecular formula C27H26N2O6 and a molecular weight of 474.51 g/mol. Its IUPAC name is methyl 6-methoxy-2-(6-methoxy-1,3-benzoxazol-2-yl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-methoxy-2-(6-methoxy-1,3-benzoxazol-2-yl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID175090411
Molecular FormulaC27H26N2O6
Molecular Weight474.51 g/mol
Exact Mass474.18
IUPAC Namemethyl 6-methoxy-2-(6-methoxy-1,3-benzoxazol-2-yl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2c(ccc(OC)c2OCc2ccccc2)CN1c1nc2ccc(OC)cc2o1
InChIInChI=1S/C27H26N2O6/c1-31-19-10-11-21-24(13-19)35-27(28-21)29-15-18-9-12-23(32-2)25(20(18)14-22(29)26(30)33-3)34-16-17-7-5-4-6-8-17/h4-13,22H,14-16H2,1-3H3
InChIKeyVNSMQMWJAPNUGI-UHFFFAOYSA-N
XLogP4.53
TPSA83.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 6-methoxy-2-(6-methoxy-1,3-benzoxazol-2-yl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-methoxy-2-(6-methoxy-1,3-benzoxazol-2-yl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 6-methoxy-2-(6-methoxy-1,3-benzoxazol-2-yl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 175090411) is methyl 6-methoxy-2-(6-methoxy-1,3-benzoxazol-2-yl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 6-methoxy-2-(6-methoxy-1,3-benzoxazol-2-yl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 6-methoxy-2-(6-methoxy-1,3-benzoxazol-2-yl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2c(ccc(OC)c2OCc2ccccc2)CN1c1nc2ccc(OC)cc2o1.
What is the InChIKey of methyl 6-methoxy-2-(6-methoxy-1,3-benzoxazol-2-yl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is VNSMQMWJAPNUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O6/c1-31-19-10-11-21-24(13-19)35-27(28-21)29-15-18-9-12-23(32-2)25(20(18)14-22(29)26(30)33-3)34-16-17-7-5-4-6-8-17/h4-13,22H,14-16H2,1-3H3.
What are the key properties of methyl 6-methoxy-2-(6-methoxy-1,3-benzoxazol-2-yl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 6-methoxy-2-(6-methoxy-1,3-benzoxazol-2-yl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 474.51 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methoxy-2-(6-methoxy-1,3-benzoxazol-2-yl)-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 175090411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).