2-amino-N-[1-cycloheptyl-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-7-fluoro-4-methyl-9-(2-methylpentan-2-yl)-6-propyl-1,5-diazonane-3-carboxamide

C38H72F2N8O2 — CID 138645302

IUPAC2-amino-N-[1-cycloheptyl-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-7-fluoro-4-methyl-9-(2-methylpentan-2-yl)-6-propyl-1,5-diazonane-3-carboxamide
SMILESCCCC1NC(C)C(C(=O)NC2CN(C3CCCCCC3)CC(F)C2N2CCN(C(=O)CN(C)C)CC2)C(N)NC(C(C)(C)CCC)CC1F
InChIInChI=1S/C38H72F2N8O2/c1-8-14-30-28(39)22-32(38(4,5)17-9-2)44-36(41)34(26(3)42-30)37(50)43-31-24-48(27-15-12-10-11-13-16-27)23-29(40)35(31)47-20-18-46(19-21-47)33(49)25-45(6)7/h26-32,34-36,42,44H,8-25,41H2,1-7H3,(H,43,50)
InChIKeyIFHSUNRZKHURQS-UHFFFAOYSA-N
MW711.04 g/mol
LogP3.50
Rot. Bonds11

About 2-amino-N-[1-cycloheptyl-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-7-fluoro-4-methyl-9-(2-methylpentan-2-yl)-6-propyl-1,5-diazonane-3-carboxamide

2-amino-N-[1-cycloheptyl-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-7-fluoro-4-methyl-9-(2-methylpentan-2-yl)-6-propyl-1,5-diazonane-3-carboxamide (PubChem CID 138645302) has the molecular formula C38H72F2N8O2 and a molecular weight of 711.04 g/mol. Its IUPAC name is 2-amino-N-[1-cycloheptyl-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-7-fluoro-4-methyl-9-(2-methylpentan-2-yl)-6-propyl-1,5-diazonane-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[1-cycloheptyl-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-7-fluoro-4-methyl-9-(2-methylpentan-2-yl)-6-propyl-1,5-diazonane-3-carboxamide
PubChem CID138645302
Molecular FormulaC38H72F2N8O2
Molecular Weight711.04 g/mol
Exact Mass710.57
IUPAC Name2-amino-N-[1-cycloheptyl-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-7-fluoro-4-methyl-9-(2-methylpentan-2-yl)-6-propyl-1,5-diazonane-3-carboxamide
SMILESCCCC1NC(C)C(C(=O)NC2CN(C3CCCCCC3)CC(F)C2N2CCN(C(=O)CN(C)C)CC2)C(N)NC(C(C)(C)CCC)CC1F
InChIInChI=1S/C38H72F2N8O2/c1-8-14-30-28(39)22-32(38(4,5)17-9-2)44-36(41)34(26(3)42-30)37(50)43-31-24-48(27-15-12-10-11-13-16-27)23-29(40)35(31)47-20-18-46(19-21-47)33(49)25-45(6)7/h26-32,34-36,42,44H,8-25,41H2,1-7H3,(H,43,50)
InChIKeyIFHSUNRZKHURQS-UHFFFAOYSA-N
XLogP3.50
TPSA109.21 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.04
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-amino-N-[1-cycloheptyl-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-7-fluoro-4-methyl-9-(2-methylpentan-2-yl)-6-propyl-1,5-diazonane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-cycloheptyl-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-7-fluoro-4-methyl-9-(2-methylpentan-2-yl)-6-propyl-1,5-diazonane-3-carboxamide?
The IUPAC name of 2-amino-N-[1-cycloheptyl-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-7-fluoro-4-methyl-9-(2-methylpentan-2-yl)-6-propyl-1,5-diazonane-3-carboxamide (CID 138645302) is 2-amino-N-[1-cycloheptyl-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-7-fluoro-4-methyl-9-(2-methylpentan-2-yl)-6-propyl-1,5-diazonane-3-carboxamide.
What is the SMILES notation for 2-amino-N-[1-cycloheptyl-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-7-fluoro-4-methyl-9-(2-methylpentan-2-yl)-6-propyl-1,5-diazonane-3-carboxamide?
The canonical SMILES for 2-amino-N-[1-cycloheptyl-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-7-fluoro-4-methyl-9-(2-methylpentan-2-yl)-6-propyl-1,5-diazonane-3-carboxamide is CCCC1NC(C)C(C(=O)NC2CN(C3CCCCCC3)CC(F)C2N2CCN(C(=O)CN(C)C)CC2)C(N)NC(C(C)(C)CCC)CC1F.
What is the InChIKey of 2-amino-N-[1-cycloheptyl-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-7-fluoro-4-methyl-9-(2-methylpentan-2-yl)-6-propyl-1,5-diazonane-3-carboxamide?
The InChIKey is IFHSUNRZKHURQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H72F2N8O2/c1-8-14-30-28(39)22-32(38(4,5)17-9-2)44-36(41)34(26(3)42-30)37(50)43-31-24-48(27-15-12-10-11-13-16-27)23-29(40)35(31)47-20-18-46(19-21-47)33(49)25-45(6)7/h26-32,34-36,42,44H,8-25,41H2,1-7H3,(H,43,50).
What are the key properties of 2-amino-N-[1-cycloheptyl-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-7-fluoro-4-methyl-9-(2-methylpentan-2-yl)-6-propyl-1,5-diazonane-3-carboxamide?
2-amino-N-[1-cycloheptyl-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-7-fluoro-4-methyl-9-(2-methylpentan-2-yl)-6-propyl-1,5-diazonane-3-carboxamide has a molecular weight of 711.04 g/mol, XLogP of 3.50, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-cycloheptyl-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-7-fluoro-4-methyl-9-(2-methylpentan-2-yl)-6-propyl-1,5-diazonane-3-carboxamide is sourced from PubChem (CID 138645302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).