(15R,18R,19R)-1-[(1R)-1-methoxyethyl]-17-methyl-18-thiophen-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-one

C26H25NO2S — CID 53469547

IUPAC(15R,18R,19R)-1-[(1R)-1-methoxyethyl]-17-methyl-18-thiophen-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-one
SMILESCO[C@H](C)C12c3ccccc3C(c3ccccc31)[C@@H]1[C@H]2C(=O)N(C)[C@H]1c1cccs1
InChIInChI=1S/C26H25NO2S/c1-15(29-3)26-18-11-6-4-9-16(18)21(17-10-5-7-12-19(17)26)22-23(26)25(28)27(2)24(22)20-13-8-14-30-20/h4-15,21-24H,1-3H3/t15-,21?,22-,23+,24+,26?/m1/s1
InChIKeyJQPURZZYKYKSNC-HWHNDOISSA-N
MW415.56 g/mol
LogP4.97
Rot. Bonds3

About (15R,18R,19R)-1-[(1R)-1-methoxyethyl]-17-methyl-18-thiophen-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-one

(15R,18R,19R)-1-[(1R)-1-methoxyethyl]-17-methyl-18-thiophen-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-one (PubChem CID 53469547) has the molecular formula C26H25NO2S and a molecular weight of 415.56 g/mol. Its IUPAC name is (15R,18R,19R)-1-[(1R)-1-methoxyethyl]-17-methyl-18-thiophen-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-one.

Molecular Properties

Compound Name(15R,18R,19R)-1-[(1R)-1-methoxyethyl]-17-methyl-18-thiophen-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-one
PubChem CID53469547
Molecular FormulaC26H25NO2S
Molecular Weight415.56 g/mol
Exact Mass415.16
IUPAC Name(15R,18R,19R)-1-[(1R)-1-methoxyethyl]-17-methyl-18-thiophen-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-one
SMILESCO[C@H](C)C12c3ccccc3C(c3ccccc31)[C@@H]1[C@H]2C(=O)N(C)[C@H]1c1cccs1
InChIInChI=1S/C26H25NO2S/c1-15(29-3)26-18-11-6-4-9-16(18)21(17-10-5-7-12-19(17)26)22-23(26)25(28)27(2)24(22)20-13-8-14-30-20/h4-15,21-24H,1-3H3/t15-,21?,22-,23+,24+,26?/m1/s1
InChIKeyJQPURZZYKYKSNC-HWHNDOISSA-N
XLogP4.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (15R,18R,19R)-1-[(1R)-1-methoxyethyl]-17-methyl-18-thiophen-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-one with MolForge

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Related Compounds

(15R,19R)-1-[(1R)-1-methoxyethyl]-17-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 46945308
(15S,19S)-1-[(1S)-1-methoxyethyl]-17-(4-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 102264587
(15S,18S,19S)-18-hydroxy-1-[(1S)-1-methoxyethyl]-17-methyl-18-prop-2-enyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-one
CID 46945498
(3R,4S)-1-methyl-4-phenyl-3-thiophen-2-ylazetidin-2-one
CID 122372877
2-methyl-N-(3-methylbutyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 15992262
(2S,6R,7S)-6-hydroxy-1-[(1S)-1-methoxyethyl]-6-[(E)-3-phenylprop-2-enoyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaen-3-one
CID 101497592
(15S,19S)-1-[(1R)-1,2-dimethoxyethyl]-17-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 102214335
2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 3566554
N-(3,3-diethoxypropyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 46503329
(2S,3R)-1-methyl-2-propan-2-yl-3-thiophen-2-yl-2,3-dihydroindole
CID 102368959
2-(2-methoxyethyl)-1-oxo-N-(3-propan-2-yloxypropyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549119
(15S,19S)-1-(dimethoxymethyl)-17-(2-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1035184

Frequently Asked Questions

What is the IUPAC name of (15R,18R,19R)-1-[(1R)-1-methoxyethyl]-17-methyl-18-thiophen-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-one?
The IUPAC name of (15R,18R,19R)-1-[(1R)-1-methoxyethyl]-17-methyl-18-thiophen-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-one (CID 53469547) is (15R,18R,19R)-1-[(1R)-1-methoxyethyl]-17-methyl-18-thiophen-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-one.
What is the SMILES notation for (15R,18R,19R)-1-[(1R)-1-methoxyethyl]-17-methyl-18-thiophen-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-one?
The canonical SMILES for (15R,18R,19R)-1-[(1R)-1-methoxyethyl]-17-methyl-18-thiophen-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-one is CO[C@H](C)C12c3ccccc3C(c3ccccc31)[C@@H]1[C@H]2C(=O)N(C)[C@H]1c1cccs1.
What is the InChIKey of (15R,18R,19R)-1-[(1R)-1-methoxyethyl]-17-methyl-18-thiophen-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-one?
The InChIKey is JQPURZZYKYKSNC-HWHNDOISSA-N. The full InChI is InChI=1S/C26H25NO2S/c1-15(29-3)26-18-11-6-4-9-16(18)21(17-10-5-7-12-19(17)26)22-23(26)25(28)27(2)24(22)20-13-8-14-30-20/h4-15,21-24H,1-3H3/t15-,21?,22-,23+,24+,26?/m1/s1.
What are the key properties of (15R,18R,19R)-1-[(1R)-1-methoxyethyl]-17-methyl-18-thiophen-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-one?
(15R,18R,19R)-1-[(1R)-1-methoxyethyl]-17-methyl-18-thiophen-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-one has a molecular weight of 415.56 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (15R,18R,19R)-1-[(1R)-1-methoxyethyl]-17-methyl-18-thiophen-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-one is sourced from PubChem (CID 53469547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).