9-amino-N-[4-[4-[3-(dimethylamino)propyl-methylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-4-fluorospiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide

C34H62F2N8O2 — CID 155150603

IUPAC9-amino-N-[4-[4-[3-(dimethylamino)propyl-methylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-4-fluorospiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide
SMILESCN(C)CCCN(C)C(=O)C1CCN(C2C(F)CNCC2NC(=O)C2C(N)NC3CCC(F)CNC2CC32CCCCCC2)CC1
InChIInChI=1S/C34H62F2N8O2/c1-42(2)15-8-16-43(3)33(46)23-11-17-44(18-12-23)30-25(36)21-38-22-27(30)40-32(45)29-26-19-34(13-6-4-5-7-14-34)28(41-31(29)37)10-9-24(35)20-39-26/h23-31,38-39,41H,4-22,37H2,1-3H3,(H,40,45)
InChIKeyAAUNMIKARAWWRK-UHFFFAOYSA-N
MW652.92 g/mol
LogP1.60
Rot. Bonds8

About 9-amino-N-[4-[4-[3-(dimethylamino)propyl-methylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-4-fluorospiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide

9-amino-N-[4-[4-[3-(dimethylamino)propyl-methylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-4-fluorospiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide (PubChem CID 155150603) has the molecular formula C34H62F2N8O2 and a molecular weight of 652.92 g/mol. Its IUPAC name is 9-amino-N-[4-[4-[3-(dimethylamino)propyl-methylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-4-fluorospiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide.

Molecular Properties

Compound Name9-amino-N-[4-[4-[3-(dimethylamino)propyl-methylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-4-fluorospiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide
PubChem CID155150603
Molecular FormulaC34H62F2N8O2
Molecular Weight652.92 g/mol
Exact Mass652.50
IUPAC Name9-amino-N-[4-[4-[3-(dimethylamino)propyl-methylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-4-fluorospiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide
SMILESCN(C)CCCN(C)C(=O)C1CCN(C2C(F)CNCC2NC(=O)C2C(N)NC3CCC(F)CNC2CC32CCCCCC2)CC1
InChIInChI=1S/C34H62F2N8O2/c1-42(2)15-8-16-43(3)33(46)23-11-17-44(18-12-23)30-25(36)21-38-22-27(30)40-32(45)29-26-19-34(13-6-4-5-7-14-34)28(41-31(29)37)10-9-24(35)20-39-26/h23-31,38-39,41H,4-22,37H2,1-3H3,(H,40,45)
InChIKeyAAUNMIKARAWWRK-UHFFFAOYSA-N
XLogP1.60
TPSA118.00 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.92
LogP ≤ 51.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 9-amino-N-[4-[4-[3-(dimethylamino)propyl-methylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-4-fluorospiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-amino-N-[4-[4-[3-(dimethylamino)propyl-methylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-4-fluorospiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide?
The IUPAC name of 9-amino-N-[4-[4-[3-(dimethylamino)propyl-methylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-4-fluorospiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide (CID 155150603) is 9-amino-N-[4-[4-[3-(dimethylamino)propyl-methylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-4-fluorospiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide.
What is the SMILES notation for 9-amino-N-[4-[4-[3-(dimethylamino)propyl-methylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-4-fluorospiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide?
The canonical SMILES for 9-amino-N-[4-[4-[3-(dimethylamino)propyl-methylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-4-fluorospiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide is CN(C)CCCN(C)C(=O)C1CCN(C2C(F)CNCC2NC(=O)C2C(N)NC3CCC(F)CNC2CC32CCCCCC2)CC1.
What is the InChIKey of 9-amino-N-[4-[4-[3-(dimethylamino)propyl-methylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-4-fluorospiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide?
The InChIKey is AAUNMIKARAWWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H62F2N8O2/c1-42(2)15-8-16-43(3)33(46)23-11-17-44(18-12-23)30-25(36)21-38-22-27(30)40-32(45)29-26-19-34(13-6-4-5-7-14-34)28(41-31(29)37)10-9-24(35)20-39-26/h23-31,38-39,41H,4-22,37H2,1-3H3,(H,40,45).
What are the key properties of 9-amino-N-[4-[4-[3-(dimethylamino)propyl-methylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-4-fluorospiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide?
9-amino-N-[4-[4-[3-(dimethylamino)propyl-methylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-4-fluorospiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide has a molecular weight of 652.92 g/mol, XLogP of 1.60, 8 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-[3-(dimethylamino)propyl-methylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-4-fluorospiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide is sourced from PubChem (CID 155150603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).