16-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N,18-dimethyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide

C24H26N6O3 — CID 122525183

IUPAC16-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N,18-dimethyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide
SMILESCNC(=O)c1cc2c(N3C[C@@H](C)N[C@@H](C)C3)cc(C)nc2n2c1nc1cc3c(cc12)OCO3
InChIInChI=1S/C24H26N6O3/c1-12-5-18(29-9-13(2)26-14(3)10-29)15-6-16(24(31)25-4)23-28-17-7-20-21(33-11-32-20)8-19(17)30(23)22(15)27-12/h5-8,13-14,26H,9-11H2,1-4H3,(H,25,31)/t13-,14+
InChIKeyBQSXWEHUMWLTHA-OKILXGFUSA-N
MW446.51 g/mol
LogP2.62
Rot. Bonds2

About 16-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N,18-dimethyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide

16-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N,18-dimethyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide (PubChem CID 122525183) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 16-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N,18-dimethyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide.

Molecular Properties

Compound Name16-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N,18-dimethyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide
PubChem CID122525183
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Name16-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N,18-dimethyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide
SMILESCNC(=O)c1cc2c(N3C[C@@H](C)N[C@@H](C)C3)cc(C)nc2n2c1nc1cc3c(cc12)OCO3
InChIInChI=1S/C24H26N6O3/c1-12-5-18(29-9-13(2)26-14(3)10-29)15-6-16(24(31)25-4)23-28-17-7-20-21(33-11-32-20)8-19(17)30(23)22(15)27-12/h5-8,13-14,26H,9-11H2,1-4H3,(H,25,31)/t13-,14+
InChIKeyBQSXWEHUMWLTHA-OKILXGFUSA-N
XLogP2.62
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 16-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N,18-dimethyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N,18-dimethyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide?
The IUPAC name of 16-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N,18-dimethyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide (CID 122525183) is 16-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N,18-dimethyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide.
What is the SMILES notation for 16-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N,18-dimethyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide?
The canonical SMILES for 16-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N,18-dimethyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide is CNC(=O)c1cc2c(N3C[C@@H](C)N[C@@H](C)C3)cc(C)nc2n2c1nc1cc3c(cc12)OCO3.
What is the InChIKey of 16-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N,18-dimethyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide?
The InChIKey is BQSXWEHUMWLTHA-OKILXGFUSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-12-5-18(29-9-13(2)26-14(3)10-29)15-6-16(24(31)25-4)23-28-17-7-20-21(33-11-32-20)8-19(17)30(23)22(15)27-12/h5-8,13-14,26H,9-11H2,1-4H3,(H,25,31)/t13-,14+.
What are the key properties of 16-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N,18-dimethyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide?
16-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N,18-dimethyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide has a molecular weight of 446.51 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N,18-dimethyl-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,11,13,15,17,19-octaene-13-carboxamide is sourced from PubChem (CID 122525183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).