(4'R,6'S,7'S)-17'-chloro-N-[(4-cyanophenyl)methyl]-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

C26H22ClN7O6 — CID 67433475

IUPAC(4'R,6'S,7'S)-17'-chloro-N-[(4-cyanophenyl)methyl]-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
SMILESC[C@@H]1CN2c3c(nc4c(C(=O)NCc5ccc(C#N)cc5)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C26H22ClN7O6/c1-11-10-34-19-15(7-26(21(34)12(2)39-11)23(36)31-25(38)32-24(26)37)30-17-18(33-40-20(17)16(19)27)22(35)29-9-14-5-3-13(8-28)4-6-14/h3-6,11-12,21H,7,9-10H2,1-2H3,(H,29,35)(H2,31,32,36,37,38)/t11-,12+,21-/m1/s1
InChIKeyPUEQZRIIWNWIAU-SMDDFHAHSA-N
MW563.96 g/mol
LogP1.57
Rot. Bonds3

About (4'R,6'S,7'S)-17'-chloro-N-[(4-cyanophenyl)methyl]-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-[(4-cyanophenyl)methyl]-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 67433475) has the molecular formula C26H22ClN7O6 and a molecular weight of 563.96 g/mol. Its IUPAC name is (4'R,6'S,7'S)-17'-chloro-N-[(4-cyanophenyl)methyl]-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-[(4-cyanophenyl)methyl]-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 CID67433475
Molecular FormulaC26H22ClN7O6
Molecular Weight563.96 g/mol
Exact Mass563.13
IUPAC Name(4'R,6'S,7'S)-17'-chloro-N-[(4-cyanophenyl)methyl]-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
SMILESC[C@@H]1CN2c3c(nc4c(C(=O)NCc5ccc(C#N)cc5)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C26H22ClN7O6/c1-11-10-34-19-15(7-26(21(34)12(2)39-11)23(36)31-25(38)32-24(26)37)30-17-18(33-40-20(17)16(19)27)22(35)29-9-14-5-3-13(8-28)4-6-14/h3-6,11-12,21H,7,9-10H2,1-2H3,(H,29,35)(H2,31,32,36,37,38)/t11-,12+,21-/m1/s1
InChIKeyPUEQZRIIWNWIAU-SMDDFHAHSA-N
XLogP1.57
TPSA179.55 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.96
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4'R,6'S,7'S)-17'-chloro-N-[(4-cyanophenyl)methyl]-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-[(4-cyanophenyl)methyl]-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-[(4-cyanophenyl)methyl]-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 67433475) is (4'R,6'S,7'S)-17'-chloro-N-[(4-cyanophenyl)methyl]-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-[(4-cyanophenyl)methyl]-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-[(4-cyanophenyl)methyl]-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 C[C@@H]1CN2c3c(nc4c(C(=O)NCc5ccc(C#N)cc5)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.
What is the InChIKey of (4'R,6'S,7'S)-17'-chloro-N-[(4-cyanophenyl)methyl]-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 PUEQZRIIWNWIAU-SMDDFHAHSA-N. The full InChI is InChI=1S/C26H22ClN7O6/c1-11-10-34-19-15(7-26(21(34)12(2)39-11)23(36)31-25(38)32-24(26)37)30-17-18(33-40-20(17)16(19)27)22(35)29-9-14-5-3-13(8-28)4-6-14/h3-6,11-12,21H,7,9-10H2,1-2H3,(H,29,35)(H2,31,32,36,37,38)/t11-,12+,21-/m1/s1.
What are the key properties of (4'R,6'S,7'S)-17'-chloro-N-[(4-cyanophenyl)methyl]-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-[(4-cyanophenyl)methyl]-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 563.96 g/mol, XLogP of 1.57, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4'R,6'S,7'S)-17'-chloro-N-[(4-cyanophenyl)methyl]-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 67433475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).