(1R,5S,8S,20S,23S)-23-hydroxy-14-(1-methylpyrazol-4-yl)-6-(thiophen-2-ylmethyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione

C29H35N5O5S — CID 125415860

IUPAC(1R,5S,8S,20S,23S)-23-hydroxy-14-(1-methylpyrazol-4-yl)-6-(thiophen-2-ylmethyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione
SMILESCn1cc(-c2ccc3c(c2)OCC[C@@H]2CC[C@H](O)[C@@H](CNC(=O)[C@@H]4C[C@@H](CN4Cc4cccs4)NC3=O)O2)cn1
InChIInChI=1S/C29H35N5O5S/c1-33-15-19(13-31-33)18-4-6-23-26(11-18)38-9-8-21-5-7-25(35)27(39-21)14-30-29(37)24-12-20(32-28(23)36)16-34(24)17-22-3-2-10-40-22/h2-4,6,10-11,13,15,20-21,24-25,27,35H,5,7-9,12,14,16-17H2,1H3,(H,30,37)(H,32,36)/t20-,21-,24-,25-,27+/m0/s1
InChIKeyHUPHGQAJEDQOCL-IXUQPJALSA-N
MW565.70 g/mol
LogP2.33
Rot. Bonds3

About (1R,5S,8S,20S,23S)-23-hydroxy-14-(1-methylpyrazol-4-yl)-6-(thiophen-2-ylmethyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione

(1R,5S,8S,20S,23S)-23-hydroxy-14-(1-methylpyrazol-4-yl)-6-(thiophen-2-ylmethyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione (PubChem CID 125415860) has the molecular formula C29H35N5O5S and a molecular weight of 565.70 g/mol. Its IUPAC name is (1R,5S,8S,20S,23S)-23-hydroxy-14-(1-methylpyrazol-4-yl)-6-(thiophen-2-ylmethyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione.

Molecular Properties

Compound Name(1R,5S,8S,20S,23S)-23-hydroxy-14-(1-methylpyrazol-4-yl)-6-(thiophen-2-ylmethyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione
PubChem CID125415860
Molecular FormulaC29H35N5O5S
Molecular Weight565.70 g/mol
Exact Mass565.24
IUPAC Name(1R,5S,8S,20S,23S)-23-hydroxy-14-(1-methylpyrazol-4-yl)-6-(thiophen-2-ylmethyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione
SMILESCn1cc(-c2ccc3c(c2)OCC[C@@H]2CC[C@H](O)[C@@H](CNC(=O)[C@@H]4C[C@@H](CN4Cc4cccs4)NC3=O)O2)cn1
InChIInChI=1S/C29H35N5O5S/c1-33-15-19(13-31-33)18-4-6-23-26(11-18)38-9-8-21-5-7-25(35)27(39-21)14-30-29(37)24-12-20(32-28(23)36)16-34(24)17-22-3-2-10-40-22/h2-4,6,10-11,13,15,20-21,24-25,27,35H,5,7-9,12,14,16-17H2,1H3,(H,30,37)(H,32,36)/t20-,21-,24-,25-,27+/m0/s1
InChIKeyHUPHGQAJEDQOCL-IXUQPJALSA-N
XLogP2.33
TPSA117.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.70
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (1R,5S,8S,20S,23S)-23-hydroxy-14-(1-methylpyrazol-4-yl)-6-(thiophen-2-ylmethyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione with MolForge

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Related Compounds

(1R,5S,8S,20S,23S)-6-(1-acetylpiperidin-4-yl)-23-hydroxy-14-(1-methylpyrazol-4-yl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione
CID 125415948
(1R,5S,8S,20S,23S)-23-hydroxy-6-(1H-imidazol-5-ylmethyl)-14-phenyl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione
CID 125415882
(1R,5S,21S,24S)-24-hydroxy-7-methyl-15-(1-methylpyrazol-4-yl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione
CID 122165100
(1R,5S,8S,20S,23S)-23-hydroxy-6-[(1-methylimidazol-4-yl)methyl]-14-(4-methylsulfonylphenyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione
CID 172883646
4-[(1R,5S,8S,20S,23S)-23-hydroxy-6-[(3-methyl-2-pyridinyl)methyl]-4,10-dioxo-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-14-yl]benzenesulfonamide
CID 172883704
N-[4-[[(1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-14-phenyl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-6-yl]methyl]phenyl]acetamide
CID 125415933
(1R,5S,8S,20S,23S)-14-(2,4-difluorophenyl)-23-hydroxy-6-[(3-methyl-2-pyridinyl)methyl]-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione
CID 172883580
4-[(1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-6-(pyridin-3-ylmethyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-14-yl]benzenesulfonamide
CID 172883709
4-[(1R,5S,8S,20S,23S)-6-[(4-fluorophenyl)methyl]-23-hydroxy-4,10-dioxo-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-14-yl]benzenesulfonamide
CID 172883705
(1R,5S,8S,20S,23S)-23-hydroxy-6-(1-methylpiperidin-4-yl)-14-pyridin-4-yl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione
CID 125416027
(1R,5S,8S,20S,23S)-6-cyclobutyl-23-hydroxy-14-phenyl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione
CID 125416034
(1R,5S,21S,24S)-24-hydroxy-7-[(3-methoxyphenyl)methyl]-15-(1-methylpyrazol-4-yl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione
CID 122165108

Frequently Asked Questions

What is the IUPAC name of (1R,5S,8S,20S,23S)-23-hydroxy-14-(1-methylpyrazol-4-yl)-6-(thiophen-2-ylmethyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione?
The IUPAC name of (1R,5S,8S,20S,23S)-23-hydroxy-14-(1-methylpyrazol-4-yl)-6-(thiophen-2-ylmethyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione (CID 125415860) is (1R,5S,8S,20S,23S)-23-hydroxy-14-(1-methylpyrazol-4-yl)-6-(thiophen-2-ylmethyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione.
What is the SMILES notation for (1R,5S,8S,20S,23S)-23-hydroxy-14-(1-methylpyrazol-4-yl)-6-(thiophen-2-ylmethyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione?
The canonical SMILES for (1R,5S,8S,20S,23S)-23-hydroxy-14-(1-methylpyrazol-4-yl)-6-(thiophen-2-ylmethyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione is Cn1cc(-c2ccc3c(c2)OCC[C@@H]2CC[C@H](O)[C@@H](CNC(=O)[C@@H]4C[C@@H](CN4Cc4cccs4)NC3=O)O2)cn1.
What is the InChIKey of (1R,5S,8S,20S,23S)-23-hydroxy-14-(1-methylpyrazol-4-yl)-6-(thiophen-2-ylmethyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione?
The InChIKey is HUPHGQAJEDQOCL-IXUQPJALSA-N. The full InChI is InChI=1S/C29H35N5O5S/c1-33-15-19(13-31-33)18-4-6-23-26(11-18)38-9-8-21-5-7-25(35)27(39-21)14-30-29(37)24-12-20(32-28(23)36)16-34(24)17-22-3-2-10-40-22/h2-4,6,10-11,13,15,20-21,24-25,27,35H,5,7-9,12,14,16-17H2,1H3,(H,30,37)(H,32,36)/t20-,21-,24-,25-,27+/m0/s1.
What are the key properties of (1R,5S,8S,20S,23S)-23-hydroxy-14-(1-methylpyrazol-4-yl)-6-(thiophen-2-ylmethyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione?
(1R,5S,8S,20S,23S)-23-hydroxy-14-(1-methylpyrazol-4-yl)-6-(thiophen-2-ylmethyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione has a molecular weight of 565.70 g/mol, XLogP of 2.33, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,8S,20S,23S)-23-hydroxy-14-(1-methylpyrazol-4-yl)-6-(thiophen-2-ylmethyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione is sourced from PubChem (CID 125415860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).