[(1S,18S,19R)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] (2R)-2-(dimethylamino)-2-(dimethylcarbamoyl)pentanoate

C27H37N3O6 — CID 143906452

IUPAC[(1S,18S,19R)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] (2R)-2-(dimethylamino)-2-(dimethylcarbamoyl)pentanoate
SMILESCCC[C@](C(=O)O[C@@H]1C(OC)=C2CCN3CCc4cc5c(cc4[C@H]1[C@H]23)OCO5)(C(=O)N(C)C)N(C)C
InChIInChI=1S/C27H37N3O6/c1-7-10-27(29(4)5,25(31)28(2)3)26(32)36-24-21-18-14-20-19(34-15-35-20)13-16(18)8-11-30-12-9-17(22(21)30)23(24)33-6/h13-14,21-22,24H,7-12,15H2,1-6H3/t21-,22-,24-,27+/m0/s1
InChIKeyJJVCLKXWFCSUNS-QIPDWXLVSA-N
MW499.61 g/mol
LogP2.14
Rot. Bonds7

About [(1S,18S,19R)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] (2R)-2-(dimethylamino)-2-(dimethylcarbamoyl)pentanoate

[(1S,18S,19R)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] (2R)-2-(dimethylamino)-2-(dimethylcarbamoyl)pentanoate (PubChem CID 143906452) has the molecular formula C27H37N3O6 and a molecular weight of 499.61 g/mol. Its IUPAC name is [(1S,18S,19R)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] (2R)-2-(dimethylamino)-2-(dimethylcarbamoyl)pentanoate.

Molecular Properties

Compound Name[(1S,18S,19R)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] (2R)-2-(dimethylamino)-2-(dimethylcarbamoyl)pentanoate
PubChem CID143906452
Molecular FormulaC27H37N3O6
Molecular Weight499.61 g/mol
Exact Mass499.27
IUPAC Name[(1S,18S,19R)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] (2R)-2-(dimethylamino)-2-(dimethylcarbamoyl)pentanoate
SMILESCCC[C@](C(=O)O[C@@H]1C(OC)=C2CCN3CCc4cc5c(cc4[C@H]1[C@H]23)OCO5)(C(=O)N(C)C)N(C)C
InChIInChI=1S/C27H37N3O6/c1-7-10-27(29(4)5,25(31)28(2)3)26(32)36-24-21-18-14-20-19(34-15-35-20)13-16(18)8-11-30-12-9-17(22(21)30)23(24)33-6/h13-14,21-22,24H,7-12,15H2,1-6H3/t21-,22-,24-,27+/m0/s1
InChIKeyJJVCLKXWFCSUNS-QIPDWXLVSA-N
XLogP2.14
TPSA80.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(1S,18S,19R)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] (2R)-2-(dimethylamino)-2-(dimethylcarbamoyl)pentanoate with MolForge

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Related Compounds

1-O-[(1S,18S)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
CID 155468450
3-O-[(1S,18S,19R)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] 1-O-methyl (2R)-2-hydroxy-2-[(E)-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybut-2-enyl]propanedioate
CID 143906442
[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2S)-2-ethyl-2-hydroxypentanoate
CID 162697131
(17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) hexanoate
CID 71508817
1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-propylbutanedioate
CID 24879497
1-O-(7-butyl-4-methoxy-13,15-dioxa-7-azatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),4,10,12(16)-tetraen-3-yl) 4-O-methyl 2-hydroxy-2-(3-methylbutyl)butanedioate
CID 91006277
[(1S,17S,18S,19S)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] octadecanoate
CID 54764248
4-O-(fluoromethyl) 1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-hydroxy-2-propylbutanedioate
CID 44547247
17-methoxy-18-propoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene;17-methoxy-18-(3,3,3-trifluoropropoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene
CID 144739992
[(1S,18S,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate
CID 163067757
2-methoxy-1-[(5S)-7-propyl-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-5-yl]prop-2-en-1-one
CID 166938161
ethyl 2-(16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-21-yl)propanoate
CID 70306345

Frequently Asked Questions

What is the IUPAC name of [(1S,18S,19R)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] (2R)-2-(dimethylamino)-2-(dimethylcarbamoyl)pentanoate?
The IUPAC name of [(1S,18S,19R)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] (2R)-2-(dimethylamino)-2-(dimethylcarbamoyl)pentanoate (CID 143906452) is [(1S,18S,19R)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] (2R)-2-(dimethylamino)-2-(dimethylcarbamoyl)pentanoate.
What is the SMILES notation for [(1S,18S,19R)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] (2R)-2-(dimethylamino)-2-(dimethylcarbamoyl)pentanoate?
The canonical SMILES for [(1S,18S,19R)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] (2R)-2-(dimethylamino)-2-(dimethylcarbamoyl)pentanoate is CCC[C@](C(=O)O[C@@H]1C(OC)=C2CCN3CCc4cc5c(cc4[C@H]1[C@H]23)OCO5)(C(=O)N(C)C)N(C)C.
What is the InChIKey of [(1S,18S,19R)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] (2R)-2-(dimethylamino)-2-(dimethylcarbamoyl)pentanoate?
The InChIKey is JJVCLKXWFCSUNS-QIPDWXLVSA-N. The full InChI is InChI=1S/C27H37N3O6/c1-7-10-27(29(4)5,25(31)28(2)3)26(32)36-24-21-18-14-20-19(34-15-35-20)13-16(18)8-11-30-12-9-17(22(21)30)23(24)33-6/h13-14,21-22,24H,7-12,15H2,1-6H3/t21-,22-,24-,27+/m0/s1.
What are the key properties of [(1S,18S,19R)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] (2R)-2-(dimethylamino)-2-(dimethylcarbamoyl)pentanoate?
[(1S,18S,19R)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] (2R)-2-(dimethylamino)-2-(dimethylcarbamoyl)pentanoate has a molecular weight of 499.61 g/mol, XLogP of 2.14, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,18S,19R)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] (2R)-2-(dimethylamino)-2-(dimethylcarbamoyl)pentanoate is sourced from PubChem (CID 143906452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).