1-[(1S,5R,13R,14R,15S,18R)-4-(cyclopropylmethyl)-10,14-dimethoxy-12-oxa-4-azaheptacyclo[9.7.1.115,18.01,13.05,18.07,19.014,16]icosa-7(19),8,10,16-tetraen-15-yl]ethanone

C26H29NO4 — CID 166880729

IUPAC1-[(1S,5R,13R,14R,15S,18R)-4-(cyclopropylmethyl)-10,14-dimethoxy-12-oxa-4-azaheptacyclo[9.7.1.115,18.01,13.05,18.07,19.014,16]icosa-7(19),8,10,16-tetraen-15-yl]ethanone
SMILESCOc1ccc2c3c1O[C@@H]1[C@]34CCN(CC3CC3)[C@H](C2)[C@]42C=C3[C@@](C(C)=O)(C2)[C@]31OC
InChIInChI=1S/C26H29NO4/c1-14(28)25-13-23-11-18(25)26(25,30-3)22-24(23)8-9-27(12-15-4-5-15)19(23)10-16-6-7-17(29-2)21(31-22)20(16)24/h6-7,11,15,19,22H,4-5,8-10,12-13H2,1-3H3/t19-,22-,23-,24+,25+,26+/m1/s1
InChIKeyWGGIQBWVLXWEKY-YBYLWCFMSA-N
MW419.52 g/mol
LogP3.04
Rot. Bonds5

About 1-[(1S,5R,13R,14R,15S,18R)-4-(cyclopropylmethyl)-10,14-dimethoxy-12-oxa-4-azaheptacyclo[9.7.1.115,18.01,13.05,18.07,19.014,16]icosa-7(19),8,10,16-tetraen-15-yl]ethanone

1-[(1S,5R,13R,14R,15S,18R)-4-(cyclopropylmethyl)-10,14-dimethoxy-12-oxa-4-azaheptacyclo[9.7.1.115,18.01,13.05,18.07,19.014,16]icosa-7(19),8,10,16-tetraen-15-yl]ethanone (PubChem CID 166880729) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is 1-[(1S,5R,13R,14R,15S,18R)-4-(cyclopropylmethyl)-10,14-dimethoxy-12-oxa-4-azaheptacyclo[9.7.1.115,18.01,13.05,18.07,19.014,16]icosa-7(19),8,10,16-tetraen-15-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,5R,13R,14R,15S,18R)-4-(cyclopropylmethyl)-10,14-dimethoxy-12-oxa-4-azaheptacyclo[9.7.1.115,18.01,13.05,18.07,19.014,16]icosa-7(19),8,10,16-tetraen-15-yl]ethanone
PubChem CID166880729
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name1-[(1S,5R,13R,14R,15S,18R)-4-(cyclopropylmethyl)-10,14-dimethoxy-12-oxa-4-azaheptacyclo[9.7.1.115,18.01,13.05,18.07,19.014,16]icosa-7(19),8,10,16-tetraen-15-yl]ethanone
SMILESCOc1ccc2c3c1O[C@@H]1[C@]34CCN(CC3CC3)[C@H](C2)[C@]42C=C3[C@@](C(C)=O)(C2)[C@]31OC
InChIInChI=1S/C26H29NO4/c1-14(28)25-13-23-11-18(25)26(25,30-3)22-24(23)8-9-27(12-15-4-5-15)19(23)10-16-6-7-17(29-2)21(31-22)20(16)24/h6-7,11,15,19,22H,4-5,8-10,12-13H2,1-3H3/t19-,22-,23-,24+,25+,26+/m1/s1
InChIKeyWGGIQBWVLXWEKY-YBYLWCFMSA-N
XLogP3.04
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(1S,5R,13R,14R,15S,18R)-4-(cyclopropylmethyl)-10,14-dimethoxy-12-oxa-4-azaheptacyclo[9.7.1.115,18.01,13.05,18.07,19.014,16]icosa-7(19),8,10,16-tetraen-15-yl]ethanone with MolForge

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Related Compounds

1-[(1R,2S,6R,14R,15S)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-16-yl]ethanone
CID 166880716
(1R,2S,6S,16S)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxylic acid
CID 59939575
[19-acetyl-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-yl] acetate
CID 90799428
5-(cyclopropylmethyl)-19-(2-hydroxypropan-2-yl)-11-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-15-ol
CID 53461497
[(1S,2S,6R,14R,15S)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-16-yl] trifluoromethanesulfonate
CID 154022581
(4'S,4'aS,7'aR,12'bS)-3'-(cyclopropylmethyl)-9'-methoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 15969141
1-[(1R,2S,6R,14R,15R,16S)-11-butoxy-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 157428330
(1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-N-(2-phenylethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide
CID 140868424
(2S)-2-[(1R,2S,6R,14R,15S,20R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.3.2.12,8.01,6.02,14.012,21]henicosa-8(21),9,11,17-tetraen-20-yl]-3,3-dimethylbutan-2-ol
CID 166880769
(1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-N-methyl-N-(pyrimidin-2-ylmethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide
CID 142536970
(1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-15-methoxy-11-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxylic acid;hydrochloride
CID 159227860
[(1S,2S,6R,14R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methanol
CID 130253267

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R,13R,14R,15S,18R)-4-(cyclopropylmethyl)-10,14-dimethoxy-12-oxa-4-azaheptacyclo[9.7.1.115,18.01,13.05,18.07,19.014,16]icosa-7(19),8,10,16-tetraen-15-yl]ethanone?
The IUPAC name of 1-[(1S,5R,13R,14R,15S,18R)-4-(cyclopropylmethyl)-10,14-dimethoxy-12-oxa-4-azaheptacyclo[9.7.1.115,18.01,13.05,18.07,19.014,16]icosa-7(19),8,10,16-tetraen-15-yl]ethanone (CID 166880729) is 1-[(1S,5R,13R,14R,15S,18R)-4-(cyclopropylmethyl)-10,14-dimethoxy-12-oxa-4-azaheptacyclo[9.7.1.115,18.01,13.05,18.07,19.014,16]icosa-7(19),8,10,16-tetraen-15-yl]ethanone.
What is the SMILES notation for 1-[(1S,5R,13R,14R,15S,18R)-4-(cyclopropylmethyl)-10,14-dimethoxy-12-oxa-4-azaheptacyclo[9.7.1.115,18.01,13.05,18.07,19.014,16]icosa-7(19),8,10,16-tetraen-15-yl]ethanone?
The canonical SMILES for 1-[(1S,5R,13R,14R,15S,18R)-4-(cyclopropylmethyl)-10,14-dimethoxy-12-oxa-4-azaheptacyclo[9.7.1.115,18.01,13.05,18.07,19.014,16]icosa-7(19),8,10,16-tetraen-15-yl]ethanone is COc1ccc2c3c1O[C@@H]1[C@]34CCN(CC3CC3)[C@H](C2)[C@]42C=C3[C@@](C(C)=O)(C2)[C@]31OC.
What is the InChIKey of 1-[(1S,5R,13R,14R,15S,18R)-4-(cyclopropylmethyl)-10,14-dimethoxy-12-oxa-4-azaheptacyclo[9.7.1.115,18.01,13.05,18.07,19.014,16]icosa-7(19),8,10,16-tetraen-15-yl]ethanone?
The InChIKey is WGGIQBWVLXWEKY-YBYLWCFMSA-N. The full InChI is InChI=1S/C26H29NO4/c1-14(28)25-13-23-11-18(25)26(25,30-3)22-24(23)8-9-27(12-15-4-5-15)19(23)10-16-6-7-17(29-2)21(31-22)20(16)24/h6-7,11,15,19,22H,4-5,8-10,12-13H2,1-3H3/t19-,22-,23-,24+,25+,26+/m1/s1.
What are the key properties of 1-[(1S,5R,13R,14R,15S,18R)-4-(cyclopropylmethyl)-10,14-dimethoxy-12-oxa-4-azaheptacyclo[9.7.1.115,18.01,13.05,18.07,19.014,16]icosa-7(19),8,10,16-tetraen-15-yl]ethanone?
1-[(1S,5R,13R,14R,15S,18R)-4-(cyclopropylmethyl)-10,14-dimethoxy-12-oxa-4-azaheptacyclo[9.7.1.115,18.01,13.05,18.07,19.014,16]icosa-7(19),8,10,16-tetraen-15-yl]ethanone has a molecular weight of 419.52 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R,13R,14R,15S,18R)-4-(cyclopropylmethyl)-10,14-dimethoxy-12-oxa-4-azaheptacyclo[9.7.1.115,18.01,13.05,18.07,19.014,16]icosa-7(19),8,10,16-tetraen-15-yl]ethanone is sourced from PubChem (CID 166880729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).