9-amino-N-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-4-fluoro-11-heptan-3-yl-11-methyl-2,8-diazabicyclo[5.3.1]undecane-10-carboxamide

C31H58F2N8O2 — CID 123179636

IUPAC9-amino-N-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-4-fluoro-11-heptan-3-yl-11-methyl-2,8-diazabicyclo[5.3.1]undecane-10-carboxamide
SMILESCCCCC(CC)C1(C)C2CCC(F)CNC1C(C(=O)NC1CNCC(F)C1N1CCN(C(=O)CN(C)C)CC1)C(N)N2
InChIInChI=1S/C31H58F2N8O2/c1-6-8-9-20(7-2)31(3)24-11-10-21(32)16-36-28(31)26(29(34)38-24)30(43)37-23-18-35-17-22(33)27(23)41-14-12-40(13-15-41)25(42)19-39(4)5/h20-24,26-29,35-36,38H,6-19,34H2,1-5H3,(H,37,43)
InChIKeyZVPHQKLNMHQBQR-UHFFFAOYSA-N
MW612.86 g/mol
LogP0.67
Rot. Bonds10

About 9-amino-N-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-4-fluoro-11-heptan-3-yl-11-methyl-2,8-diazabicyclo[5.3.1]undecane-10-carboxamide

9-amino-N-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-4-fluoro-11-heptan-3-yl-11-methyl-2,8-diazabicyclo[5.3.1]undecane-10-carboxamide (PubChem CID 123179636) has the molecular formula C31H58F2N8O2 and a molecular weight of 612.86 g/mol. Its IUPAC name is 9-amino-N-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-4-fluoro-11-heptan-3-yl-11-methyl-2,8-diazabicyclo[5.3.1]undecane-10-carboxamide.

Molecular Properties

Compound Name9-amino-N-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-4-fluoro-11-heptan-3-yl-11-methyl-2,8-diazabicyclo[5.3.1]undecane-10-carboxamide
PubChem CID123179636
Molecular FormulaC31H58F2N8O2
Molecular Weight612.86 g/mol
Exact Mass612.47
IUPAC Name9-amino-N-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-4-fluoro-11-heptan-3-yl-11-methyl-2,8-diazabicyclo[5.3.1]undecane-10-carboxamide
SMILESCCCCC(CC)C1(C)C2CCC(F)CNC1C(C(=O)NC1CNCC(F)C1N1CCN(C(=O)CN(C)C)CC1)C(N)N2
InChIInChI=1S/C31H58F2N8O2/c1-6-8-9-20(7-2)31(3)24-11-10-21(32)16-36-28(31)26(29(34)38-24)30(43)37-23-18-35-17-22(33)27(23)41-14-12-40(13-15-41)25(42)19-39(4)5/h20-24,26-29,35-36,38H,6-19,34H2,1-5H3,(H,37,43)
InChIKeyZVPHQKLNMHQBQR-UHFFFAOYSA-N
XLogP0.67
TPSA118.00 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.86
LogP ≤ 50.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 9-amino-N-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-4-fluoro-11-heptan-3-yl-11-methyl-2,8-diazabicyclo[5.3.1]undecane-10-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-amino-N-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-4-fluoro-11-heptan-3-yl-11-methyl-2,8-diazabicyclo[5.3.1]undecane-10-carboxamide?
The IUPAC name of 9-amino-N-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-4-fluoro-11-heptan-3-yl-11-methyl-2,8-diazabicyclo[5.3.1]undecane-10-carboxamide (CID 123179636) is 9-amino-N-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-4-fluoro-11-heptan-3-yl-11-methyl-2,8-diazabicyclo[5.3.1]undecane-10-carboxamide.
What is the SMILES notation for 9-amino-N-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-4-fluoro-11-heptan-3-yl-11-methyl-2,8-diazabicyclo[5.3.1]undecane-10-carboxamide?
The canonical SMILES for 9-amino-N-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-4-fluoro-11-heptan-3-yl-11-methyl-2,8-diazabicyclo[5.3.1]undecane-10-carboxamide is CCCCC(CC)C1(C)C2CCC(F)CNC1C(C(=O)NC1CNCC(F)C1N1CCN(C(=O)CN(C)C)CC1)C(N)N2.
What is the InChIKey of 9-amino-N-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-4-fluoro-11-heptan-3-yl-11-methyl-2,8-diazabicyclo[5.3.1]undecane-10-carboxamide?
The InChIKey is ZVPHQKLNMHQBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58F2N8O2/c1-6-8-9-20(7-2)31(3)24-11-10-21(32)16-36-28(31)26(29(34)38-24)30(43)37-23-18-35-17-22(33)27(23)41-14-12-40(13-15-41)25(42)19-39(4)5/h20-24,26-29,35-36,38H,6-19,34H2,1-5H3,(H,37,43).
What are the key properties of 9-amino-N-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-4-fluoro-11-heptan-3-yl-11-methyl-2,8-diazabicyclo[5.3.1]undecane-10-carboxamide?
9-amino-N-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-4-fluoro-11-heptan-3-yl-11-methyl-2,8-diazabicyclo[5.3.1]undecane-10-carboxamide has a molecular weight of 612.86 g/mol, XLogP of 0.67, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-N-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-4-fluoro-11-heptan-3-yl-11-methyl-2,8-diazabicyclo[5.3.1]undecane-10-carboxamide is sourced from PubChem (CID 123179636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).