(4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(6-methyl-3-pyridinyl)spiro[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

C24H22ClN5O5 — CID 67433378

IUPAC(4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(6-methyl-3-pyridinyl)spiro[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
SMILESCc1ccc(-c2noc3c(Cl)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)cn1
InChIInChI=1S/C24H22ClN5O5/c1-10-4-5-13(8-26-10)17-15-6-14-7-24(21(31)27-23(33)28-22(24)32)20-12(3)34-11(2)9-30(20)18(14)16(25)19(15)35-29-17/h4-6,8,11-12,20H,7,9H2,1-3H3,(H2,27,28,31,32,33)/t11-,12+,20-/m1/s1
InChIKeyMGGQLLPHRYNGJP-XAAFQQQXSA-N
MW495.92 g/mol
LogP2.74
Rot. Bonds1

About (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(6-methyl-3-pyridinyl)spiro[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'-(6-methyl-3-pyridinyl)spiro[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 67433378) has the molecular formula C24H22ClN5O5 and a molecular weight of 495.92 g/mol. Its IUPAC name is (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(6-methyl-3-pyridinyl)spiro[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'-(6-methyl-3-pyridinyl)spiro[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 CID67433378
Molecular FormulaC24H22ClN5O5
Molecular Weight495.92 g/mol
Exact Mass495.13
IUPAC Name(4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(6-methyl-3-pyridinyl)spiro[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
SMILESCc1ccc(-c2noc3c(Cl)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)cn1
InChIInChI=1S/C24H22ClN5O5/c1-10-4-5-13(8-26-10)17-15-6-14-7-24(21(31)27-23(33)28-22(24)32)20-12(3)34-11(2)9-30(20)18(14)16(25)19(15)35-29-17/h4-6,8,11-12,20H,7,9H2,1-3H3,(H2,27,28,31,32,33)/t11-,12+,20-/m1/s1
InChIKeyMGGQLLPHRYNGJP-XAAFQQQXSA-N
XLogP2.74
TPSA126.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.92
LogP ≤ 52.74
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'-(6-methyl-3-pyridinyl)spiro[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'-(6-methyl-3-pyridinyl)spiro[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'-(6-methyl-3-pyridinyl)spiro[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 67433378) is (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(6-methyl-3-pyridinyl)spiro[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'-(6-methyl-3-pyridinyl)spiro[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'-(6-methyl-3-pyridinyl)spiro[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 Cc1ccc(-c2noc3c(Cl)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)cn1.
What is the InChIKey of (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(6-methyl-3-pyridinyl)spiro[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 MGGQLLPHRYNGJP-XAAFQQQXSA-N. The full InChI is InChI=1S/C24H22ClN5O5/c1-10-4-5-13(8-26-10)17-15-6-14-7-24(21(31)27-23(33)28-22(24)32)20-12(3)34-11(2)9-30(20)18(14)16(25)19(15)35-29-17/h4-6,8,11-12,20H,7,9H2,1-3H3,(H2,27,28,31,32,33)/t11-,12+,20-/m1/s1.
What are the key properties of (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(6-methyl-3-pyridinyl)spiro[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'-(6-methyl-3-pyridinyl)spiro[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 495.92 g/mol, XLogP of 2.74, 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'-(6-methyl-3-pyridinyl)spiro[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 67433378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).