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

C22H19ClN6O5 — CID 160835125

IUPAC(4R,6S,7S)-17-chloro-4,6-dimethyl-13-pyrazin-2-ylspiro[5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene-8,3'-piperidine]-2',4',6'-trione
SMILESC[C@@H]1CN2c3c(nc4c(-c5cnccn5)noc4c3Cl)CC3(C(=O)CC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C22H19ClN6O5/c1-9-8-29-18-11(6-22(20(29)10(2)33-9)13(30)5-14(31)27-21(22)32)26-17-16(12-7-24-3-4-25-12)28-34-19(17)15(18)23/h3-4,7,9-10,20H,5-6,8H2,1-2H3,(H,27,31,32)/t9-,10+,20-,22?/m1/s1
InChIKeySHHSRLROZDZLEU-MVMGUTEHSA-N
MW482.88 g/mol
LogP1.47
Rot. Bonds1

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

(4R,6S,7S)-17-chloro-4,6-dimethyl-13-pyrazin-2-ylspiro[5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene-8,3'-piperidine]-2',4',6'-trione (PubChem CID 160835125) has the molecular formula C22H19ClN6O5 and a molecular weight of 482.88 g/mol. Its IUPAC name is (4R,6S,7S)-17-chloro-4,6-dimethyl-13-pyrazin-2-ylspiro[5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene-8,3'-piperidine]-2',4',6'-trione.

Molecular Properties

Compound Name(4R,6S,7S)-17-chloro-4,6-dimethyl-13-pyrazin-2-ylspiro[5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene-8,3'-piperidine]-2',4',6'-trione
PubChem CID160835125
Molecular FormulaC22H19ClN6O5
Molecular Weight482.88 g/mol
Exact Mass482.11
IUPAC Name(4R,6S,7S)-17-chloro-4,6-dimethyl-13-pyrazin-2-ylspiro[5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene-8,3'-piperidine]-2',4',6'-trione
SMILESC[C@@H]1CN2c3c(nc4c(-c5cnccn5)noc4c3Cl)CC3(C(=O)CC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C22H19ClN6O5/c1-9-8-29-18-11(6-22(20(29)10(2)33-9)13(30)5-14(31)27-21(22)32)26-17-16(12-7-24-3-4-25-12)28-34-19(17)15(18)23/h3-4,7,9-10,20H,5-6,8H2,1-2H3,(H,27,31,32)/t9-,10+,20-,22?/m1/s1
InChIKeySHHSRLROZDZLEU-MVMGUTEHSA-N
XLogP1.47
TPSA140.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.88
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4R,6S,7S)-17-chloro-4,6-dimethyl-13-pyrazin-2-ylspiro[5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene-8,3'-piperidine]-2',4',6'-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,6S,7S)-17-chloro-4,6-dimethyl-13-pyrazin-2-ylspiro[5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene-8,3'-piperidine]-2',4',6'-trione?
The IUPAC name of (4R,6S,7S)-17-chloro-4,6-dimethyl-13-pyrazin-2-ylspiro[5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene-8,3'-piperidine]-2',4',6'-trione (CID 160835125) is (4R,6S,7S)-17-chloro-4,6-dimethyl-13-pyrazin-2-ylspiro[5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene-8,3'-piperidine]-2',4',6'-trione.
What is the SMILES notation for (4R,6S,7S)-17-chloro-4,6-dimethyl-13-pyrazin-2-ylspiro[5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene-8,3'-piperidine]-2',4',6'-trione?
The canonical SMILES for (4R,6S,7S)-17-chloro-4,6-dimethyl-13-pyrazin-2-ylspiro[5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene-8,3'-piperidine]-2',4',6'-trione is C[C@@H]1CN2c3c(nc4c(-c5cnccn5)noc4c3Cl)CC3(C(=O)CC(=O)NC3=O)[C@H]2[C@H](C)O1.
What is the InChIKey of (4R,6S,7S)-17-chloro-4,6-dimethyl-13-pyrazin-2-ylspiro[5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene-8,3'-piperidine]-2',4',6'-trione?
The InChIKey is SHHSRLROZDZLEU-MVMGUTEHSA-N. The full InChI is InChI=1S/C22H19ClN6O5/c1-9-8-29-18-11(6-22(20(29)10(2)33-9)13(30)5-14(31)27-21(22)32)26-17-16(12-7-24-3-4-25-12)28-34-19(17)15(18)23/h3-4,7,9-10,20H,5-6,8H2,1-2H3,(H,27,31,32)/t9-,10+,20-,22?/m1/s1.
What are the key properties of (4R,6S,7S)-17-chloro-4,6-dimethyl-13-pyrazin-2-ylspiro[5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene-8,3'-piperidine]-2',4',6'-trione?
(4R,6S,7S)-17-chloro-4,6-dimethyl-13-pyrazin-2-ylspiro[5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene-8,3'-piperidine]-2',4',6'-trione has a molecular weight of 482.88 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,7S)-17-chloro-4,6-dimethyl-13-pyrazin-2-ylspiro[5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene-8,3'-piperidine]-2',4',6'-trione is sourced from PubChem (CID 160835125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).