1-[2-[6-[[4-(tert-butylamino)-6-methyl-1,3,5-triazin-2-yl]-[1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]hexyl-methylamino]propyl]-3,3,4,5,5-pentamethylpiperazin-2-one

C39H74N10O2 — CID 21136884

IUPAC1-[2-[6-[[4-(tert-butylamino)-6-methyl-1,3,5-triazin-2-yl]-[1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]hexyl-methylamino]propyl]-3,3,4,5,5-pentamethylpiperazin-2-one
SMILESCc1nc(NC(C)(C)C)nc(N(CCCCCCN(C)C(C)CN2CC(C)(C)N(C)C(C)(C)C2=O)C(C)CN2CC(C)(C)N(C)C(C)(C)C2=O)n1
InChIInChI=1S/C39H74N10O2/c1-28(24-47-26-36(7,8)45(16)38(11,12)31(47)50)44(15)22-20-18-19-21-23-49(34-41-30(3)40-33(42-34)43-35(4,5)6)29(2)25-48-27-37(9,10)46(17)39(13,14)32(48)51/h28-29H,18-27H2,1-17H3,(H,40,41,42,43)
InChIKeyUHQOBJPFIBEPRA-UHFFFAOYSA-N
MW715.09 g/mol
LogP5.13
Rot. Bonds15

About 1-[2-[6-[[4-(tert-butylamino)-6-methyl-1,3,5-triazin-2-yl]-[1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]hexyl-methylamino]propyl]-3,3,4,5,5-pentamethylpiperazin-2-one

1-[2-[6-[[4-(tert-butylamino)-6-methyl-1,3,5-triazin-2-yl]-[1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]hexyl-methylamino]propyl]-3,3,4,5,5-pentamethylpiperazin-2-one (PubChem CID 21136884) has the molecular formula C39H74N10O2 and a molecular weight of 715.09 g/mol. Its IUPAC name is 1-[2-[6-[[4-(tert-butylamino)-6-methyl-1,3,5-triazin-2-yl]-[1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]hexyl-methylamino]propyl]-3,3,4,5,5-pentamethylpiperazin-2-one.

Molecular Properties

Compound Name1-[2-[6-[[4-(tert-butylamino)-6-methyl-1,3,5-triazin-2-yl]-[1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]hexyl-methylamino]propyl]-3,3,4,5,5-pentamethylpiperazin-2-one
PubChem CID21136884
Molecular FormulaC39H74N10O2
Molecular Weight715.09 g/mol
Exact Mass714.60
IUPAC Name1-[2-[6-[[4-(tert-butylamino)-6-methyl-1,3,5-triazin-2-yl]-[1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]hexyl-methylamino]propyl]-3,3,4,5,5-pentamethylpiperazin-2-one
SMILESCc1nc(NC(C)(C)C)nc(N(CCCCCCN(C)C(C)CN2CC(C)(C)N(C)C(C)(C)C2=O)C(C)CN2CC(C)(C)N(C)C(C)(C)C2=O)n1
InChIInChI=1S/C39H74N10O2/c1-28(24-47-26-36(7,8)45(16)38(11,12)31(47)50)44(15)22-20-18-19-21-23-49(34-41-30(3)40-33(42-34)43-35(4,5)6)29(2)25-48-27-37(9,10)46(17)39(13,14)32(48)51/h28-29H,18-27H2,1-17H3,(H,40,41,42,43)
InChIKeyUHQOBJPFIBEPRA-UHFFFAOYSA-N
XLogP5.13
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.09
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[2-[6-[[4-(tert-butylamino)-6-methyl-1,3,5-triazin-2-yl]-[1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]hexyl-methylamino]propyl]-3,3,4,5,5-pentamethylpiperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-[[4-(tert-butylamino)-6-methyl-1,3,5-triazin-2-yl]-[1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]hexyl-methylamino]propyl]-3,3,4,5,5-pentamethylpiperazin-2-one?
The IUPAC name of 1-[2-[6-[[4-(tert-butylamino)-6-methyl-1,3,5-triazin-2-yl]-[1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]hexyl-methylamino]propyl]-3,3,4,5,5-pentamethylpiperazin-2-one (CID 21136884) is 1-[2-[6-[[4-(tert-butylamino)-6-methyl-1,3,5-triazin-2-yl]-[1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]hexyl-methylamino]propyl]-3,3,4,5,5-pentamethylpiperazin-2-one.
What is the SMILES notation for 1-[2-[6-[[4-(tert-butylamino)-6-methyl-1,3,5-triazin-2-yl]-[1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]hexyl-methylamino]propyl]-3,3,4,5,5-pentamethylpiperazin-2-one?
The canonical SMILES for 1-[2-[6-[[4-(tert-butylamino)-6-methyl-1,3,5-triazin-2-yl]-[1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]hexyl-methylamino]propyl]-3,3,4,5,5-pentamethylpiperazin-2-one is Cc1nc(NC(C)(C)C)nc(N(CCCCCCN(C)C(C)CN2CC(C)(C)N(C)C(C)(C)C2=O)C(C)CN2CC(C)(C)N(C)C(C)(C)C2=O)n1.
What is the InChIKey of 1-[2-[6-[[4-(tert-butylamino)-6-methyl-1,3,5-triazin-2-yl]-[1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]hexyl-methylamino]propyl]-3,3,4,5,5-pentamethylpiperazin-2-one?
The InChIKey is UHQOBJPFIBEPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H74N10O2/c1-28(24-47-26-36(7,8)45(16)38(11,12)31(47)50)44(15)22-20-18-19-21-23-49(34-41-30(3)40-33(42-34)43-35(4,5)6)29(2)25-48-27-37(9,10)46(17)39(13,14)32(48)51/h28-29H,18-27H2,1-17H3,(H,40,41,42,43).
What are the key properties of 1-[2-[6-[[4-(tert-butylamino)-6-methyl-1,3,5-triazin-2-yl]-[1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]hexyl-methylamino]propyl]-3,3,4,5,5-pentamethylpiperazin-2-one?
1-[2-[6-[[4-(tert-butylamino)-6-methyl-1,3,5-triazin-2-yl]-[1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]hexyl-methylamino]propyl]-3,3,4,5,5-pentamethylpiperazin-2-one has a molecular weight of 715.09 g/mol, XLogP of 5.13, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-[[4-(tert-butylamino)-6-methyl-1,3,5-triazin-2-yl]-[1-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)propan-2-yl]amino]hexyl-methylamino]propyl]-3,3,4,5,5-pentamethylpiperazin-2-one is sourced from PubChem (CID 21136884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).