(4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-2,4,6-trioxo-N-propan-2-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-13'-carboxamide

C21H23ClN6O6 — CID 58457103

IUPAC(4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-2,4,6-trioxo-N-propan-2-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-13'-carboxamide
SMILESCC(C)NC(=O)c1noc2c(Cl)c3c(nc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31
InChIInChI=1S/C21H23ClN6O6/c1-7(2)23-17(29)13-12-15(34-27-13)11(22)14-10(24-12)5-21(18(30)25-20(32)26-19(21)31)16-9(4)33-8(3)6-28(14)16/h7-9,16H,5-6H2,1-4H3,(H,23,29)(H2,25,26,30,31,32)/t8-,9+,16-/m1/s1
InChIKeyKNYBYFRCMVZEOM-YNEJBJPTSA-N
MW490.90 g/mol
LogP0.91
Rot. Bonds2

About (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-2,4,6-trioxo-N-propan-2-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-13'-carboxamide

(4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-2,4,6-trioxo-N-propan-2-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-13'-carboxamide (PubChem CID 58457103) has the molecular formula C21H23ClN6O6 and a molecular weight of 490.90 g/mol. Its IUPAC name is (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-2,4,6-trioxo-N-propan-2-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-13'-carboxamide.

Molecular Properties

Compound Name(4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-2,4,6-trioxo-N-propan-2-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-13'-carboxamide
PubChem CID58457103
Molecular FormulaC21H23ClN6O6
Molecular Weight490.90 g/mol
Exact Mass490.14
IUPAC Name(4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-2,4,6-trioxo-N-propan-2-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-13'-carboxamide
SMILESCC(C)NC(=O)c1noc2c(Cl)c3c(nc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31
InChIInChI=1S/C21H23ClN6O6/c1-7(2)23-17(29)13-12-15(34-27-13)11(22)14-10(24-12)5-21(18(30)25-20(32)26-19(21)31)16-9(4)33-8(3)6-28(14)16/h7-9,16H,5-6H2,1-4H3,(H,23,29)(H2,25,26,30,31,32)/t8-,9+,16-/m1/s1
InChIKeyKNYBYFRCMVZEOM-YNEJBJPTSA-N
XLogP0.91
TPSA155.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.90
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-2,4,6-trioxo-N-propan-2-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-13'-carboxamide 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-2,4,6-trioxo-N-propan-2-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-13'-carboxamide?
The IUPAC name of (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-2,4,6-trioxo-N-propan-2-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-13'-carboxamide (CID 58457103) is (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-2,4,6-trioxo-N-propan-2-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-13'-carboxamide.
What is the SMILES notation for (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-2,4,6-trioxo-N-propan-2-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-13'-carboxamide?
The canonical SMILES for (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-2,4,6-trioxo-N-propan-2-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-13'-carboxamide is CC(C)NC(=O)c1noc2c(Cl)c3c(nc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31.
What is the InChIKey of (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-2,4,6-trioxo-N-propan-2-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-13'-carboxamide?
The InChIKey is KNYBYFRCMVZEOM-YNEJBJPTSA-N. The full InChI is InChI=1S/C21H23ClN6O6/c1-7(2)23-17(29)13-12-15(34-27-13)11(22)14-10(24-12)5-21(18(30)25-20(32)26-19(21)31)16-9(4)33-8(3)6-28(14)16/h7-9,16H,5-6H2,1-4H3,(H,23,29)(H2,25,26,30,31,32)/t8-,9+,16-/m1/s1.
What are the key properties of (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-2,4,6-trioxo-N-propan-2-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-13'-carboxamide?
(4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-2,4,6-trioxo-N-propan-2-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-13'-carboxamide has a molecular weight of 490.90 g/mol, XLogP of 0.91, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-2,4,6-trioxo-N-propan-2-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-13'-carboxamide is sourced from PubChem (CID 58457103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).