methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-6-methoxy-2-methyl-19-(phenylmethoxymethyl)-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3(8),4,6-triene-19-carboxylate

C30H34N2O5 — CID 46229160

IUPACmethyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-6-methoxy-2-methyl-19-(phenylmethoxymethyl)-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3(8),4,6-triene-19-carboxylate
SMILESC/C=C1/CN2[C@@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COCc1ccccc1)C(=O)OC
InChIInChI=1S/C30H34N2O5/c1-5-20-16-32-25-14-22(20)28(27(33)35-4,18-36-17-19-9-7-6-8-10-19)29-15-26(32)37-30(25,29)31(2)24-12-11-21(34-3)13-23(24)29/h5-13,22,25-26H,14-18H2,1-4H3/b20-5-/t22-,25-,26-,28-,29-,30-/m0/s1
InChIKeyMNIQABZMEGEMDV-JMIQPODXSA-N
MW502.61 g/mol
LogP3.87
Rot. Bonds6

About methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-6-methoxy-2-methyl-19-(phenylmethoxymethyl)-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3(8),4,6-triene-19-carboxylate

methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-6-methoxy-2-methyl-19-(phenylmethoxymethyl)-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3(8),4,6-triene-19-carboxylate (PubChem CID 46229160) has the molecular formula C30H34N2O5 and a molecular weight of 502.61 g/mol. Its IUPAC name is methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-6-methoxy-2-methyl-19-(phenylmethoxymethyl)-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3(8),4,6-triene-19-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-6-methoxy-2-methyl-19-(phenylmethoxymethyl)-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3(8),4,6-triene-19-carboxylate
PubChem CID46229160
Molecular FormulaC30H34N2O5
Molecular Weight502.61 g/mol
Exact Mass502.25
IUPAC Namemethyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-6-methoxy-2-methyl-19-(phenylmethoxymethyl)-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3(8),4,6-triene-19-carboxylate
SMILESC/C=C1/CN2[C@@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COCc1ccccc1)C(=O)OC
InChIInChI=1S/C30H34N2O5/c1-5-20-16-32-25-14-22(20)28(27(33)35-4,18-36-17-19-9-7-6-8-10-19)29-15-26(32)37-30(25,29)31(2)24-12-11-21(34-3)13-23(24)29/h5-13,22,25-26H,14-18H2,1-4H3/b20-5-/t22-,25-,26-,28-,29-,30-/m0/s1
InChIKeyMNIQABZMEGEMDV-JMIQPODXSA-N
XLogP3.87
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-6-methoxy-2-methyl-19-(phenylmethoxymethyl)-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3(8),4,6-triene-19-carboxylate with MolForge

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Related Compounds

methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-19-(hydroxymethyl)-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
CID 163186991
methyl (1R,9S,11S,14E,15R,17S,19S)-19-(acetyloxymethyl)-14-ethylidene-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
CID 125115529
methyl (1R,9S,11R,14E,15R,17S)-19-[(3,4-dimethoxybenzoyl)oxymethyl]-14-ethylidene-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
CID 46866082
methyl (1R,9R,11S,15R,17S,19R)-14-ethylidene-5,6-dimethoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
CID 162937126
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
(3R,4S,5S)-6,6-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 59226849
methyl (1S,9S,14E,15S,16R,19S)-14-ethylidene-6-hydroxy-5-(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 171347311
tert-butyl (1R,9S,10S)-6-methoxy-12-oxo-9-(2-phenylmethoxyethyl)-2-azatetracyclo[7.5.0.01,10.03,8]tetradeca-3(8),4,6-triene-2-carboxylate
CID 102223717
methyl (13E)-13-ethylidene-4-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2(7),3,5-triene-18-carboxylate
CID 14502838
2-bromo-5-methoxy-N-[(4-phenylmethoxyphenyl)methyl]benzamide
CID 46590406
methyl (1S,12S,13R,14S,15E)-15-ethylidene-13-(hydroxymethyl)-7-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate
CID 163186043
(3S,5R)-2,2-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane
CID 163784650

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-6-methoxy-2-methyl-19-(phenylmethoxymethyl)-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3(8),4,6-triene-19-carboxylate?
The IUPAC name of methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-6-methoxy-2-methyl-19-(phenylmethoxymethyl)-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3(8),4,6-triene-19-carboxylate (CID 46229160) is methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-6-methoxy-2-methyl-19-(phenylmethoxymethyl)-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3(8),4,6-triene-19-carboxylate.
What is the SMILES notation for methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-6-methoxy-2-methyl-19-(phenylmethoxymethyl)-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3(8),4,6-triene-19-carboxylate?
The canonical SMILES for methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-6-methoxy-2-methyl-19-(phenylmethoxymethyl)-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3(8),4,6-triene-19-carboxylate is C/C=C1/CN2[C@@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-6-methoxy-2-methyl-19-(phenylmethoxymethyl)-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3(8),4,6-triene-19-carboxylate?
The InChIKey is MNIQABZMEGEMDV-JMIQPODXSA-N. The full InChI is InChI=1S/C30H34N2O5/c1-5-20-16-32-25-14-22(20)28(27(33)35-4,18-36-17-19-9-7-6-8-10-19)29-15-26(32)37-30(25,29)31(2)24-12-11-21(34-3)13-23(24)29/h5-13,22,25-26H,14-18H2,1-4H3/b20-5-/t22-,25-,26-,28-,29-,30-/m0/s1.
What are the key properties of methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-6-methoxy-2-methyl-19-(phenylmethoxymethyl)-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3(8),4,6-triene-19-carboxylate?
methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-6-methoxy-2-methyl-19-(phenylmethoxymethyl)-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3(8),4,6-triene-19-carboxylate has a molecular weight of 502.61 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-6-methoxy-2-methyl-19-(phenylmethoxymethyl)-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3(8),4,6-triene-19-carboxylate is sourced from PubChem (CID 46229160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).