5-(cyclopropylmethyl)-19-ethyl-11-methoxy-19-methyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene

C28H35NO4 — CID 123945288

IUPAC5-(cyclopropylmethyl)-19-ethyl-11-methoxy-19-methyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene
SMILESCCC1(C)OCOC23C=CC4(CC12)C1Cc2ccc(OC)c5c2C4(CCN1CC1CC1)C3O5
InChIInChI=1S/C28H35NO4/c1-4-25(2)20-14-26-9-10-28(20,32-16-31-25)24-27(26)11-12-29(15-17-5-6-17)21(26)13-18-7-8-19(30-3)23(33-24)22(18)27/h7-10,17,20-21,24H,4-6,11-16H2,1-3H3
InChIKeyGEIPCQDRGQXIMB-UHFFFAOYSA-N
MW449.59 g/mol
LogP4.22
Rot. Bonds4

About 5-(cyclopropylmethyl)-19-ethyl-11-methoxy-19-methyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene

5-(cyclopropylmethyl)-19-ethyl-11-methoxy-19-methyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene (PubChem CID 123945288) has the molecular formula C28H35NO4 and a molecular weight of 449.59 g/mol. Its IUPAC name is 5-(cyclopropylmethyl)-19-ethyl-11-methoxy-19-methyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene.

Molecular Properties

Compound Name5-(cyclopropylmethyl)-19-ethyl-11-methoxy-19-methyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene
PubChem CID123945288
Molecular FormulaC28H35NO4
Molecular Weight449.59 g/mol
Exact Mass449.26
IUPAC Name5-(cyclopropylmethyl)-19-ethyl-11-methoxy-19-methyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene
SMILESCCC1(C)OCOC23C=CC4(CC12)C1Cc2ccc(OC)c5c2C4(CCN1CC1CC1)C3O5
InChIInChI=1S/C28H35NO4/c1-4-25(2)20-14-26-9-10-28(20,32-16-31-25)24-27(26)11-12-29(15-17-5-6-17)21(26)13-18-7-8-19(30-3)23(33-24)22(18)27/h7-10,17,20-21,24H,4-6,11-16H2,1-3H3
InChIKeyGEIPCQDRGQXIMB-UHFFFAOYSA-N
XLogP4.22
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.59
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(cyclopropylmethyl)-19-ethyl-11-methoxy-19-methyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene with MolForge

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Related Compounds

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
(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
(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,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
[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
(1R,2S,6R,14R,15R,19R)-19-benzyl-5,19-dimethyl-11-phenylmethoxy-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene
CID 144582095
(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
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
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
(4R,4aS,7S,7aR,12bS)-7-[(2'S,4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxyspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,5'-2H-1,3-oxazole]-2'-yl]-3-(cyclopropylmethyl)-9-methoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol
CID 25209416
(1R,2S,6R,14R,15R)-N-benzyl-5-(cyclopropylmethyl)-15-hydroxy-11-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxamide
CID 153347714
(4aR,7aR,12bR)-3-(cyclopropylmethyl)-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 146648848

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethyl)-19-ethyl-11-methoxy-19-methyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene?
The IUPAC name of 5-(cyclopropylmethyl)-19-ethyl-11-methoxy-19-methyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene (CID 123945288) is 5-(cyclopropylmethyl)-19-ethyl-11-methoxy-19-methyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene.
What is the SMILES notation for 5-(cyclopropylmethyl)-19-ethyl-11-methoxy-19-methyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene?
The canonical SMILES for 5-(cyclopropylmethyl)-19-ethyl-11-methoxy-19-methyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene is CCC1(C)OCOC23C=CC4(CC12)C1Cc2ccc(OC)c5c2C4(CCN1CC1CC1)C3O5.
What is the InChIKey of 5-(cyclopropylmethyl)-19-ethyl-11-methoxy-19-methyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene?
The InChIKey is GEIPCQDRGQXIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO4/c1-4-25(2)20-14-26-9-10-28(20,32-16-31-25)24-27(26)11-12-29(15-17-5-6-17)21(26)13-18-7-8-19(30-3)23(33-24)22(18)27/h7-10,17,20-21,24H,4-6,11-16H2,1-3H3.
What are the key properties of 5-(cyclopropylmethyl)-19-ethyl-11-methoxy-19-methyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene?
5-(cyclopropylmethyl)-19-ethyl-11-methoxy-19-methyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene has a molecular weight of 449.59 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylmethyl)-19-ethyl-11-methoxy-19-methyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene is sourced from PubChem (CID 123945288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).