1-[4-[[1-[7-[3-(azetidin-1-yl)azetidin-1-yl]-5-(1-cyclopropylpiperidin-4-yl)-2,5,7-trimethyloctan-2-yl]azetidin-3-yl]methyl-methylamino]-2-methylbutan-2-yl]-N,N,3-trimethylazetidin-3-amine

C41H79N7 — CID 134184054

IUPAC1-[4-[[1-[7-[3-(azetidin-1-yl)azetidin-1-yl]-5-(1-cyclopropylpiperidin-4-yl)-2,5,7-trimethyloctan-2-yl]azetidin-3-yl]methyl-methylamino]-2-methylbutan-2-yl]-N,N,3-trimethylazetidin-3-amine
SMILESCN(CCC(C)(C)N1CC(C)(N(C)C)C1)CC1CN(C(C)(C)CCC(C)(CC(C)(C)N2CC(N3CCC3)C2)C2CCN(C3CC3)CC2)C1
InChIInChI=1S/C41H79N7/c1-37(2,46-26-33(27-46)25-43(11)24-19-38(3,4)48-31-41(8,32-48)42(9)10)17-18-40(7,34-15-22-45(23-16-34)35-13-14-35)30-39(5,6)47-28-36(29-47)44-20-12-21-44/h33-36H,12-32H2,1-11H3
InChIKeyBWHVFPQXOQXNRA-UHFFFAOYSA-N
MW670.13 g/mol
LogP5.65
Rot. Bonds17

About 1-[4-[[1-[7-[3-(azetidin-1-yl)azetidin-1-yl]-5-(1-cyclopropylpiperidin-4-yl)-2,5,7-trimethyloctan-2-yl]azetidin-3-yl]methyl-methylamino]-2-methylbutan-2-yl]-N,N,3-trimethylazetidin-3-amine

1-[4-[[1-[7-[3-(azetidin-1-yl)azetidin-1-yl]-5-(1-cyclopropylpiperidin-4-yl)-2,5,7-trimethyloctan-2-yl]azetidin-3-yl]methyl-methylamino]-2-methylbutan-2-yl]-N,N,3-trimethylazetidin-3-amine (PubChem CID 134184054) has the molecular formula C41H79N7 and a molecular weight of 670.13 g/mol. Its IUPAC name is 1-[4-[[1-[7-[3-(azetidin-1-yl)azetidin-1-yl]-5-(1-cyclopropylpiperidin-4-yl)-2,5,7-trimethyloctan-2-yl]azetidin-3-yl]methyl-methylamino]-2-methylbutan-2-yl]-N,N,3-trimethylazetidin-3-amine.

Molecular Properties

Compound Name1-[4-[[1-[7-[3-(azetidin-1-yl)azetidin-1-yl]-5-(1-cyclopropylpiperidin-4-yl)-2,5,7-trimethyloctan-2-yl]azetidin-3-yl]methyl-methylamino]-2-methylbutan-2-yl]-N,N,3-trimethylazetidin-3-amine
PubChem CID134184054
Molecular FormulaC41H79N7
Molecular Weight670.13 g/mol
Exact Mass669.64
IUPAC Name1-[4-[[1-[7-[3-(azetidin-1-yl)azetidin-1-yl]-5-(1-cyclopropylpiperidin-4-yl)-2,5,7-trimethyloctan-2-yl]azetidin-3-yl]methyl-methylamino]-2-methylbutan-2-yl]-N,N,3-trimethylazetidin-3-amine
SMILESCN(CCC(C)(C)N1CC(C)(N(C)C)C1)CC1CN(C(C)(C)CCC(C)(CC(C)(C)N2CC(N3CCC3)C2)C2CCN(C3CC3)CC2)C1
InChIInChI=1S/C41H79N7/c1-37(2,46-26-33(27-46)25-43(11)24-19-38(3,4)48-31-41(8,32-48)42(9)10)17-18-40(7,34-15-22-45(23-16-34)35-13-14-35)30-39(5,6)47-28-36(29-47)44-20-12-21-44/h33-36H,12-32H2,1-11H3
InChIKeyBWHVFPQXOQXNRA-UHFFFAOYSA-N
XLogP5.65
TPSA22.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.13
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[1-[7-[3-(azetidin-1-yl)azetidin-1-yl]-5-(1-cyclopropylpiperidin-4-yl)-2,5,7-trimethyloctan-2-yl]azetidin-3-yl]methyl-methylamino]-2-methylbutan-2-yl]-N,N,3-trimethylazetidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-[7-[3-(azetidin-1-yl)azetidin-1-yl]-5-(1-cyclopropylpiperidin-4-yl)-2,5,7-trimethyloctan-2-yl]azetidin-3-yl]methyl-methylamino]-2-methylbutan-2-yl]-N,N,3-trimethylazetidin-3-amine?
The IUPAC name of 1-[4-[[1-[7-[3-(azetidin-1-yl)azetidin-1-yl]-5-(1-cyclopropylpiperidin-4-yl)-2,5,7-trimethyloctan-2-yl]azetidin-3-yl]methyl-methylamino]-2-methylbutan-2-yl]-N,N,3-trimethylazetidin-3-amine (CID 134184054) is 1-[4-[[1-[7-[3-(azetidin-1-yl)azetidin-1-yl]-5-(1-cyclopropylpiperidin-4-yl)-2,5,7-trimethyloctan-2-yl]azetidin-3-yl]methyl-methylamino]-2-methylbutan-2-yl]-N,N,3-trimethylazetidin-3-amine.
What is the SMILES notation for 1-[4-[[1-[7-[3-(azetidin-1-yl)azetidin-1-yl]-5-(1-cyclopropylpiperidin-4-yl)-2,5,7-trimethyloctan-2-yl]azetidin-3-yl]methyl-methylamino]-2-methylbutan-2-yl]-N,N,3-trimethylazetidin-3-amine?
The canonical SMILES for 1-[4-[[1-[7-[3-(azetidin-1-yl)azetidin-1-yl]-5-(1-cyclopropylpiperidin-4-yl)-2,5,7-trimethyloctan-2-yl]azetidin-3-yl]methyl-methylamino]-2-methylbutan-2-yl]-N,N,3-trimethylazetidin-3-amine is CN(CCC(C)(C)N1CC(C)(N(C)C)C1)CC1CN(C(C)(C)CCC(C)(CC(C)(C)N2CC(N3CCC3)C2)C2CCN(C3CC3)CC2)C1.
What is the InChIKey of 1-[4-[[1-[7-[3-(azetidin-1-yl)azetidin-1-yl]-5-(1-cyclopropylpiperidin-4-yl)-2,5,7-trimethyloctan-2-yl]azetidin-3-yl]methyl-methylamino]-2-methylbutan-2-yl]-N,N,3-trimethylazetidin-3-amine?
The InChIKey is BWHVFPQXOQXNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H79N7/c1-37(2,46-26-33(27-46)25-43(11)24-19-38(3,4)48-31-41(8,32-48)42(9)10)17-18-40(7,34-15-22-45(23-16-34)35-13-14-35)30-39(5,6)47-28-36(29-47)44-20-12-21-44/h33-36H,12-32H2,1-11H3.
What are the key properties of 1-[4-[[1-[7-[3-(azetidin-1-yl)azetidin-1-yl]-5-(1-cyclopropylpiperidin-4-yl)-2,5,7-trimethyloctan-2-yl]azetidin-3-yl]methyl-methylamino]-2-methylbutan-2-yl]-N,N,3-trimethylazetidin-3-amine?
1-[4-[[1-[7-[3-(azetidin-1-yl)azetidin-1-yl]-5-(1-cyclopropylpiperidin-4-yl)-2,5,7-trimethyloctan-2-yl]azetidin-3-yl]methyl-methylamino]-2-methylbutan-2-yl]-N,N,3-trimethylazetidin-3-amine has a molecular weight of 670.13 g/mol, XLogP of 5.65, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-[7-[3-(azetidin-1-yl)azetidin-1-yl]-5-(1-cyclopropylpiperidin-4-yl)-2,5,7-trimethyloctan-2-yl]azetidin-3-yl]methyl-methylamino]-2-methylbutan-2-yl]-N,N,3-trimethylazetidin-3-amine is sourced from PubChem (CID 134184054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).