(4'R,6'S,7'S)-17'-chloro-N,4',6'-trimethyl-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

C19H19ClN6O6 — CID 58457188

IUPAC(4'R,6'S,7'S)-17'-chloro-N,4',6'-trimethyl-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
SMILESCNC(=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/C19H19ClN6O6/c1-6-5-26-12-8(22-10-11(15(27)21-3)25-32-13(10)9(12)20)4-19(14(26)7(2)31-6)16(28)23-18(30)24-17(19)29/h6-7,14H,4-5H2,1-3H3,(H,21,27)(H2,23,24,28,29,30)/t6-,7+,14-/m1/s1
InChIKeyKFRZFWRNTZMYGG-FHZAEYJHSA-N
MW462.85 g/mol
LogP0.13
Rot. Bonds1

About (4'R,6'S,7'S)-17'-chloro-N,4',6'-trimethyl-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,4',6'-trimethyl-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 58457188) has the molecular formula C19H19ClN6O6 and a molecular weight of 462.85 g/mol. Its IUPAC name is (4'R,6'S,7'S)-17'-chloro-N,4',6'-trimethyl-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,4',6'-trimethyl-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 CID58457188
Molecular FormulaC19H19ClN6O6
Molecular Weight462.85 g/mol
Exact Mass462.11
IUPAC Name(4'R,6'S,7'S)-17'-chloro-N,4',6'-trimethyl-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
SMILESCNC(=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/C19H19ClN6O6/c1-6-5-26-12-8(22-10-11(15(27)21-3)25-32-13(10)9(12)20)4-19(14(26)7(2)31-6)16(28)23-18(30)24-17(19)29/h6-7,14H,4-5H2,1-3H3,(H,21,27)(H2,23,24,28,29,30)/t6-,7+,14-/m1/s1
InChIKeyKFRZFWRNTZMYGG-FHZAEYJHSA-N
XLogP0.13
TPSA155.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.85
LogP ≤ 50.13
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,4',6'-trimethyl-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,4',6'-trimethyl-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,4',6'-trimethyl-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 58457188) is (4'R,6'S,7'S)-17'-chloro-N,4',6'-trimethyl-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,4',6'-trimethyl-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,4',6'-trimethyl-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 CNC(=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,4',6'-trimethyl-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 KFRZFWRNTZMYGG-FHZAEYJHSA-N. The full InChI is InChI=1S/C19H19ClN6O6/c1-6-5-26-12-8(22-10-11(15(27)21-3)25-32-13(10)9(12)20)4-19(14(26)7(2)31-6)16(28)23-18(30)24-17(19)29/h6-7,14H,4-5H2,1-3H3,(H,21,27)(H2,23,24,28,29,30)/t6-,7+,14-/m1/s1.
What are the key properties of (4'R,6'S,7'S)-17'-chloro-N,4',6'-trimethyl-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,4',6'-trimethyl-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 462.85 g/mol, XLogP of 0.13, 1 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,4',6'-trimethyl-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 58457188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).