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

C25H23ClN6O6 — CID 67433949

IUPAC(4'R,6'S,7'S)-N-benzyl-17'-chloro-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)NCc5ccccc5)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C25H23ClN6O6/c1-11-10-32-18-14(8-25(20(32)12(2)37-11)22(34)29-24(36)30-23(25)35)28-16-17(31-38-19(16)15(18)26)21(33)27-9-13-6-4-3-5-7-13/h3-7,11-12,20H,8-10H2,1-2H3,(H,27,33)(H2,29,30,34,35,36)/t11-,12+,20-/m1/s1
InChIKeyKVPNHYMKFMNQAA-XAAFQQQXSA-N
MW538.95 g/mol
LogP1.70
Rot. Bonds3

About (4'R,6'S,7'S)-N-benzyl-17'-chloro-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)-N-benzyl-17'-chloro-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 67433949) has the molecular formula C25H23ClN6O6 and a molecular weight of 538.95 g/mol. Its IUPAC name is (4'R,6'S,7'S)-N-benzyl-17'-chloro-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)-N-benzyl-17'-chloro-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 CID67433949
Molecular FormulaC25H23ClN6O6
Molecular Weight538.95 g/mol
Exact Mass538.14
IUPAC Name(4'R,6'S,7'S)-N-benzyl-17'-chloro-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)NCc5ccccc5)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C25H23ClN6O6/c1-11-10-32-18-14(8-25(20(32)12(2)37-11)22(34)29-24(36)30-23(25)35)28-16-17(31-38-19(16)15(18)26)21(33)27-9-13-6-4-3-5-7-13/h3-7,11-12,20H,8-10H2,1-2H3,(H,27,33)(H2,29,30,34,35,36)/t11-,12+,20-/m1/s1
InChIKeyKVPNHYMKFMNQAA-XAAFQQQXSA-N
XLogP1.70
TPSA155.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.95
LogP ≤ 51.70
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)-N-benzyl-17'-chloro-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)-N-benzyl-17'-chloro-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)-N-benzyl-17'-chloro-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 67433949) is (4'R,6'S,7'S)-N-benzyl-17'-chloro-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)-N-benzyl-17'-chloro-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)-N-benzyl-17'-chloro-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)NCc5ccccc5)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)-N-benzyl-17'-chloro-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 KVPNHYMKFMNQAA-XAAFQQQXSA-N. The full InChI is InChI=1S/C25H23ClN6O6/c1-11-10-32-18-14(8-25(20(32)12(2)37-11)22(34)29-24(36)30-23(25)35)28-16-17(31-38-19(16)15(18)26)21(33)27-9-13-6-4-3-5-7-13/h3-7,11-12,20H,8-10H2,1-2H3,(H,27,33)(H2,29,30,34,35,36)/t11-,12+,20-/m1/s1.
What are the key properties of (4'R,6'S,7'S)-N-benzyl-17'-chloro-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)-N-benzyl-17'-chloro-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 538.95 g/mol, XLogP of 1.70, 3 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)-N-benzyl-17'-chloro-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 67433949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).