5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-8-(2-hydroxyethylamino)-N-methyl-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide

C23H28N8O2 — CID 122523601

IUPAC5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-8-(2-hydroxyethylamino)-N-methyl-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide
SMILESCNC(=O)c1c(NCCO)c2cc(N3C[C@@H](C)N[C@@H](C)C3)nnc2n2c1nc1ccccc12
InChIInChI=1S/C23H28N8O2/c1-13-11-30(12-14(2)26-13)18-10-15-20(25-8-9-32)19(23(33)24-3)22-27-16-6-4-5-7-17(16)31(22)21(15)29-28-18/h4-7,10,13-14,25-26,32H,8-9,11-12H2,1-3H3,(H,24,33)/t13-,14+
InChIKeyJFTGRKLSSKYFRI-OKILXGFUSA-N
MW448.53 g/mol
LogP1.38
Rot. Bonds5

About 5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-8-(2-hydroxyethylamino)-N-methyl-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide

5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-8-(2-hydroxyethylamino)-N-methyl-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide (PubChem CID 122523601) has the molecular formula C23H28N8O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-8-(2-hydroxyethylamino)-N-methyl-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide.

Molecular Properties

Compound Name5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-8-(2-hydroxyethylamino)-N-methyl-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide
PubChem CID122523601
Molecular FormulaC23H28N8O2
Molecular Weight448.53 g/mol
Exact Mass448.23
IUPAC Name5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-8-(2-hydroxyethylamino)-N-methyl-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide
SMILESCNC(=O)c1c(NCCO)c2cc(N3C[C@@H](C)N[C@@H](C)C3)nnc2n2c1nc1ccccc12
InChIInChI=1S/C23H28N8O2/c1-13-11-30(12-14(2)26-13)18-10-15-20(25-8-9-32)19(23(33)24-3)22-27-16-6-4-5-7-17(16)31(22)21(15)29-28-18/h4-7,10,13-14,25-26,32H,8-9,11-12H2,1-3H3,(H,24,33)/t13-,14+
InChIKeyJFTGRKLSSKYFRI-OKILXGFUSA-N
XLogP1.38
TPSA119.71 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-8-(2-hydroxyethylamino)-N-methyl-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide?
The IUPAC name of 5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-8-(2-hydroxyethylamino)-N-methyl-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide (CID 122523601) is 5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-8-(2-hydroxyethylamino)-N-methyl-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide.
What is the SMILES notation for 5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-8-(2-hydroxyethylamino)-N-methyl-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide?
The canonical SMILES for 5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-8-(2-hydroxyethylamino)-N-methyl-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide is CNC(=O)c1c(NCCO)c2cc(N3C[C@@H](C)N[C@@H](C)C3)nnc2n2c1nc1ccccc12.
What is the InChIKey of 5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-8-(2-hydroxyethylamino)-N-methyl-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide?
The InChIKey is JFTGRKLSSKYFRI-OKILXGFUSA-N. The full InChI is InChI=1S/C23H28N8O2/c1-13-11-30(12-14(2)26-13)18-10-15-20(25-8-9-32)19(23(33)24-3)22-27-16-6-4-5-7-17(16)31(22)21(15)29-28-18/h4-7,10,13-14,25-26,32H,8-9,11-12H2,1-3H3,(H,24,33)/t13-,14+.
What are the key properties of 5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-8-(2-hydroxyethylamino)-N-methyl-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide?
5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-8-(2-hydroxyethylamino)-N-methyl-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide has a molecular weight of 448.53 g/mol, XLogP of 1.38, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-8-(2-hydroxyethylamino)-N-methyl-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide is sourced from PubChem (CID 122523601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).