(4'R,6'S,7'S)-17'-chloro-N-ethyl-4',6'-dimethyl-2,4,6-trioxospiro[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

C20H21ClN6O6 — CID 58457182

IUPAC(4'R,6'S,7'S)-17'-chloro-N-ethyl-4',6'-dimethyl-2,4,6-trioxospiro[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
SMILESCCNC(=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/C20H21ClN6O6/c1-4-22-16(28)12-11-14(33-26-12)10(21)13-9(23-11)5-20(17(29)24-19(31)25-18(20)30)15-8(3)32-7(2)6-27(13)15/h7-8,15H,4-6H2,1-3H3,(H,22,28)(H2,24,25,29,30,31)/t7-,8+,15-/m1/s1
InChIKeyLXWWGDMZJZNTAM-VGZKNDNBSA-N
MW476.88 g/mol
LogP0.52
Rot. Bonds2

About (4'R,6'S,7'S)-17'-chloro-N-ethyl-4',6'-dimethyl-2,4,6-trioxospiro[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-N-ethyl-4',6'-dimethyl-2,4,6-trioxospiro[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 58457182) has the molecular formula C20H21ClN6O6 and a molecular weight of 476.88 g/mol. Its IUPAC name is (4'R,6'S,7'S)-17'-chloro-N-ethyl-4',6'-dimethyl-2,4,6-trioxospiro[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-N-ethyl-4',6'-dimethyl-2,4,6-trioxospiro[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 CID58457182
Molecular FormulaC20H21ClN6O6
Molecular Weight476.88 g/mol
Exact Mass476.12
IUPAC Name(4'R,6'S,7'S)-17'-chloro-N-ethyl-4',6'-dimethyl-2,4,6-trioxospiro[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
SMILESCCNC(=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/C20H21ClN6O6/c1-4-22-16(28)12-11-14(33-26-12)10(21)13-9(23-11)5-20(17(29)24-19(31)25-18(20)30)15-8(3)32-7(2)6-27(13)15/h7-8,15H,4-6H2,1-3H3,(H,22,28)(H2,24,25,29,30,31)/t7-,8+,15-/m1/s1
InChIKeyLXWWGDMZJZNTAM-VGZKNDNBSA-N
XLogP0.52
TPSA155.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.88
LogP ≤ 50.52
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-N-ethyl-4',6'-dimethyl-2,4,6-trioxospiro[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-N-ethyl-4',6'-dimethyl-2,4,6-trioxospiro[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-N-ethyl-4',6'-dimethyl-2,4,6-trioxospiro[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 58457182) is (4'R,6'S,7'S)-17'-chloro-N-ethyl-4',6'-dimethyl-2,4,6-trioxospiro[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-N-ethyl-4',6'-dimethyl-2,4,6-trioxospiro[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-N-ethyl-4',6'-dimethyl-2,4,6-trioxospiro[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 CCNC(=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-N-ethyl-4',6'-dimethyl-2,4,6-trioxospiro[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 LXWWGDMZJZNTAM-VGZKNDNBSA-N. The full InChI is InChI=1S/C20H21ClN6O6/c1-4-22-16(28)12-11-14(33-26-12)10(21)13-9(23-11)5-20(17(29)24-19(31)25-18(20)30)15-8(3)32-7(2)6-27(13)15/h7-8,15H,4-6H2,1-3H3,(H,22,28)(H2,24,25,29,30,31)/t7-,8+,15-/m1/s1.
What are the key properties of (4'R,6'S,7'S)-17'-chloro-N-ethyl-4',6'-dimethyl-2,4,6-trioxospiro[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-N-ethyl-4',6'-dimethyl-2,4,6-trioxospiro[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 476.88 g/mol, XLogP of 0.52, 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-N-ethyl-4',6'-dimethyl-2,4,6-trioxospiro[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 58457182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).