(4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-pyridin-2-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione

C23H20ClN5O5 — CID 67432635

IUPAC(4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-pyridin-2-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
SMILESC[C@@H]1CN2c3c(cc4c(-c5ccccn5)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C23H20ClN5O5/c1-10-9-29-17-12(7-13-16(14-5-3-4-6-25-14)28-34-18(13)15(17)24)8-23(19(29)11(2)33-10)20(30)26-22(32)27-21(23)31/h3-7,10-11,19H,8-9H2,1-2H3,(H2,26,27,30,31,32)/t10-,11+,19-/m1/s1
InChIKeyBGTMVPCTKSRAIT-RMDKCXRXSA-N
MW481.90 g/mol
LogP2.43
Rot. Bonds1

About (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-pyridin-2-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione

(4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-pyridin-2-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione (PubChem CID 67432635) has the molecular formula C23H20ClN5O5 and a molecular weight of 481.90 g/mol. Its IUPAC name is (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-pyridin-2-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione.

Molecular Properties

Compound Name(4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-pyridin-2-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
PubChem CID67432635
Molecular FormulaC23H20ClN5O5
Molecular Weight481.90 g/mol
Exact Mass481.12
IUPAC Name(4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-pyridin-2-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
SMILESC[C@@H]1CN2c3c(cc4c(-c5ccccn5)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C23H20ClN5O5/c1-10-9-29-17-12(7-13-16(14-5-3-4-6-25-14)28-34-18(13)15(17)24)8-23(19(29)11(2)33-10)20(30)26-22(32)27-21(23)31/h3-7,10-11,19H,8-9H2,1-2H3,(H2,26,27,30,31,32)/t10-,11+,19-/m1/s1
InChIKeyBGTMVPCTKSRAIT-RMDKCXRXSA-N
XLogP2.43
TPSA126.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.90
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-pyridin-2-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-pyridin-2-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione?
The IUPAC name of (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-pyridin-2-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione (CID 67432635) is (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-pyridin-2-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione.
What is the SMILES notation for (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-pyridin-2-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione?
The canonical SMILES for (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-pyridin-2-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione is C[C@@H]1CN2c3c(cc4c(-c5ccccn5)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.
What is the InChIKey of (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-pyridin-2-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione?
The InChIKey is BGTMVPCTKSRAIT-RMDKCXRXSA-N. The full InChI is InChI=1S/C23H20ClN5O5/c1-10-9-29-17-12(7-13-16(14-5-3-4-6-25-14)28-34-18(13)15(17)24)8-23(19(29)11(2)33-10)20(30)26-22(32)27-21(23)31/h3-7,10-11,19H,8-9H2,1-2H3,(H2,26,27,30,31,32)/t10-,11+,19-/m1/s1.
What are the key properties of (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-pyridin-2-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione?
(4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-pyridin-2-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione has a molecular weight of 481.90 g/mol, XLogP of 2.43, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-pyridin-2-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione is sourced from PubChem (CID 67432635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).