methyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-(furan-3-yl)-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

C26H28N2O4 — CID 171344392

IUPACmethyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-(furan-3-yl)-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(-c6ccoc6)ccc5N(C)[C@]35OC[C@@]4(C(=O)OC)[C@H]1C[C@H]25
InChIInChI=1S/C26H28N2O4/c1-4-16-13-28-9-8-25-20-11-17(18-7-10-31-14-18)5-6-21(20)27(2)26(25)22(28)12-19(16)24(25,15-32-26)23(29)30-3/h4-7,10-11,14,19,22H,8-9,12-13,15H2,1-3H3/b16-4-/t19-,22-,24-,25-,26+/m0/s1
InChIKeyHHFZBMASBYXCSQ-VXLBDLNNSA-N
MW432.52 g/mol
LogP3.57
Rot. Bonds2

About methyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-(furan-3-yl)-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-(furan-3-yl)-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 171344392) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is methyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-(furan-3-yl)-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-(furan-3-yl)-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 CID171344392
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Namemethyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-(furan-3-yl)-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(-c6ccoc6)ccc5N(C)[C@]35OC[C@@]4(C(=O)OC)[C@H]1C[C@H]25
InChIInChI=1S/C26H28N2O4/c1-4-16-13-28-9-8-25-20-11-17(18-7-10-31-14-18)5-6-21(20)27(2)26(25)22(28)12-19(16)24(25,15-32-26)23(29)30-3/h4-7,10-11,14,19,22H,8-9,12-13,15H2,1-3H3/b16-4-/t19-,22-,24-,25-,26+/m0/s1
InChIKeyHHFZBMASBYXCSQ-VXLBDLNNSA-N
XLogP3.57
TPSA55.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.57
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-(furan-3-yl)-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-(furan-3-yl)-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-(furan-3-yl)-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 171344392) is methyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-(furan-3-yl)-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-(furan-3-yl)-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-(furan-3-yl)-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(-c6ccoc6)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-(furan-3-yl)-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 HHFZBMASBYXCSQ-VXLBDLNNSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-4-16-13-28-9-8-25-20-11-17(18-7-10-31-14-18)5-6-21(20)27(2)26(25)22(28)12-19(16)24(25,15-32-26)23(29)30-3/h4-7,10-11,14,19,22H,8-9,12-13,15H2,1-3H3/b16-4-/t19-,22-,24-,25-,26+/m0/s1.
What are the key properties of methyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-(furan-3-yl)-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-(furan-3-yl)-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 432.52 g/mol, XLogP of 3.57, 2 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-(furan-3-yl)-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 171344392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).