methyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-(4-methoxyphenyl)-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.01,9.03,8.09,16.012,19]icosa-3(8),4,6-triene-16-carboxylate

C29H32N2O4 — CID 171356455

IUPACmethyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-(4-methoxyphenyl)-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.01,9.03,8.09,16.012,19]icosa-3(8),4,6-triene-16-carboxylate
SMILESC/C=C1/CN2CC[C@@]34c5cc(-c6ccc(OC)cc6)ccc5N(C)[C@]35OC[C@@]4(C(=O)OC)[C@H]1C[C@H]25
InChIInChI=1S/C29H32N2O4/c1-5-18-16-31-13-12-28-23-14-20(19-6-9-21(33-3)10-7-19)8-11-24(23)30(2)29(28)25(31)15-22(18)27(28,17-35-29)26(32)34-4/h5-11,14,22,25H,12-13,15-17H2,1-4H3/b18-5-/t22-,25-,27-,28-,29+/m0/s1
InChIKeyVZSHNCJWUMZYBC-PHDPSYCESA-N
MW472.59 g/mol
LogP3.99
Rot. Bonds3

About methyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-(4-methoxyphenyl)-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.01,9.03,8.09,16.012,19]icosa-3(8),4,6-triene-16-carboxylate

methyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-(4-methoxyphenyl)-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.01,9.03,8.09,16.012,19]icosa-3(8),4,6-triene-16-carboxylate (PubChem CID 171356455) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is methyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-(4-methoxyphenyl)-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.01,9.03,8.09,16.012,19]icosa-3(8),4,6-triene-16-carboxylate.

Molecular Properties

Compound Namemethyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-(4-methoxyphenyl)-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.01,9.03,8.09,16.012,19]icosa-3(8),4,6-triene-16-carboxylate
PubChem CID171356455
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Namemethyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-(4-methoxyphenyl)-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.01,9.03,8.09,16.012,19]icosa-3(8),4,6-triene-16-carboxylate
SMILESC/C=C1/CN2CC[C@@]34c5cc(-c6ccc(OC)cc6)ccc5N(C)[C@]35OC[C@@]4(C(=O)OC)[C@H]1C[C@H]25
InChIInChI=1S/C29H32N2O4/c1-5-18-16-31-13-12-28-23-14-20(19-6-9-21(33-3)10-7-19)8-11-24(23)30(2)29(28)25(31)15-22(18)27(28,17-35-29)26(32)34-4/h5-11,14,22,25H,12-13,15-17H2,1-4H3/b18-5-/t22-,25-,27-,28-,29+/m0/s1
InChIKeyVZSHNCJWUMZYBC-PHDPSYCESA-N
XLogP3.99
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-(4-methoxyphenyl)-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.01,9.03,8.09,16.012,19]icosa-3(8),4,6-triene-16-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-(4-methoxyphenyl)-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.01,9.03,8.09,16.012,19]icosa-3(8),4,6-triene-16-carboxylate?
The IUPAC name of methyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-(4-methoxyphenyl)-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.01,9.03,8.09,16.012,19]icosa-3(8),4,6-triene-16-carboxylate (CID 171356455) is methyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-(4-methoxyphenyl)-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.01,9.03,8.09,16.012,19]icosa-3(8),4,6-triene-16-carboxylate.
What is the SMILES notation for methyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-(4-methoxyphenyl)-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.01,9.03,8.09,16.012,19]icosa-3(8),4,6-triene-16-carboxylate?
The canonical SMILES for methyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-(4-methoxyphenyl)-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.01,9.03,8.09,16.012,19]icosa-3(8),4,6-triene-16-carboxylate is C/C=C1/CN2CC[C@@]34c5cc(-c6ccc(OC)cc6)ccc5N(C)[C@]35OC[C@@]4(C(=O)OC)[C@H]1C[C@H]25.
What is the InChIKey of methyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-(4-methoxyphenyl)-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.01,9.03,8.09,16.012,19]icosa-3(8),4,6-triene-16-carboxylate?
The InChIKey is VZSHNCJWUMZYBC-PHDPSYCESA-N. The full InChI is InChI=1S/C29H32N2O4/c1-5-18-16-31-13-12-28-23-14-20(19-6-9-21(33-3)10-7-19)8-11-24(23)30(2)29(28)25(31)15-22(18)27(28,17-35-29)26(32)34-4/h5-11,14,22,25H,12-13,15-17H2,1-4H3/b18-5-/t22-,25-,27-,28-,29+/m0/s1.
What are the key properties of methyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-(4-methoxyphenyl)-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.01,9.03,8.09,16.012,19]icosa-3(8),4,6-triene-16-carboxylate?
methyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-(4-methoxyphenyl)-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.01,9.03,8.09,16.012,19]icosa-3(8),4,6-triene-16-carboxylate has a molecular weight of 472.59 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-(4-methoxyphenyl)-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.01,9.03,8.09,16.012,19]icosa-3(8),4,6-triene-16-carboxylate is sourced from PubChem (CID 171356455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).