methyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-hydroxy-2-methyl-5-(4-methylphenyl)-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 171342353

IUPACmethyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-hydroxy-2-methyl-5-(4-methylphenyl)-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(O)c(-c6ccc(C)cc6)cc5N(C)[C@]35OC[C@@]4(C(=O)OC)[C@H]1C[C@H]25
InChIInChI=1S/C29H32N2O4/c1-5-18-15-31-11-10-28-22-13-24(32)20(19-8-6-17(2)7-9-19)12-23(22)30(3)29(28)25(31)14-21(18)27(28,16-35-29)26(33)34-4/h5-9,12-13,21,25,32H,10-11,14-16H2,1-4H3/b18-5-/t21-,25-,27-,28-,29+/m0/s1
InChIKeyMOMTUDONRYWZEK-NQMRQTOOSA-N
MW472.59 g/mol
LogP4.00
Rot. Bonds2

About methyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-hydroxy-2-methyl-5-(4-methylphenyl)-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-hydroxy-2-methyl-5-(4-methylphenyl)-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 171342353) 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-hydroxy-2-methyl-5-(4-methylphenyl)-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-hydroxy-2-methyl-5-(4-methylphenyl)-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 CID171342353
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Namemethyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-hydroxy-2-methyl-5-(4-methylphenyl)-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(O)c(-c6ccc(C)cc6)cc5N(C)[C@]35OC[C@@]4(C(=O)OC)[C@H]1C[C@H]25
InChIInChI=1S/C29H32N2O4/c1-5-18-15-31-11-10-28-22-13-24(32)20(19-8-6-17(2)7-9-19)12-23(22)30(3)29(28)25(31)14-21(18)27(28,16-35-29)26(33)34-4/h5-9,12-13,21,25,32H,10-11,14-16H2,1-4H3/b18-5-/t21-,25-,27-,28-,29+/m0/s1
InChIKeyMOMTUDONRYWZEK-NQMRQTOOSA-N
XLogP4.00
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.00
H-Bond Donors ≤ 51
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-hydroxy-2-methyl-5-(4-methylphenyl)-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-hydroxy-2-methyl-5-(4-methylphenyl)-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-hydroxy-2-methyl-5-(4-methylphenyl)-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 171342353) is methyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-hydroxy-2-methyl-5-(4-methylphenyl)-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-hydroxy-2-methyl-5-(4-methylphenyl)-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-hydroxy-2-methyl-5-(4-methylphenyl)-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(O)c(-c6ccc(C)cc6)cc5N(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-hydroxy-2-methyl-5-(4-methylphenyl)-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 MOMTUDONRYWZEK-NQMRQTOOSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-5-18-15-31-11-10-28-22-13-24(32)20(19-8-6-17(2)7-9-19)12-23(22)30(3)29(28)25(31)14-21(18)27(28,16-35-29)26(33)34-4/h5-9,12-13,21,25,32H,10-11,14-16H2,1-4H3/b18-5-/t21-,25-,27-,28-,29+/m0/s1.
What are the key properties of methyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-hydroxy-2-methyl-5-(4-methylphenyl)-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-hydroxy-2-methyl-5-(4-methylphenyl)-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 4.00, 2 rotatable bonds, 1 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-hydroxy-2-methyl-5-(4-methylphenyl)-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 171342353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).