8-amino-11-butyl-4-fluoro-N-[5-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)piperidin-3-yl]-11-methyl-2,7-diazabicyclo[4.3.2]undec-2-ene-9-carboxamide

C28H50F2N8O — CID 155151073

IUPAC8-amino-11-butyl-4-fluoro-N-[5-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)piperidin-3-yl]-11-methyl-2,7-diazabicyclo[4.3.2]undec-2-ene-9-carboxamide
SMILESCCCCC1(C)CC2/N=C\C(F)CC1NC(N)C2C(=O)NC1CNCC(F)C1N1CCC(N2CCNC2)CC1
InChIInChI=1S/C28H50F2N8O/c1-3-4-7-28(2)13-21-24(26(31)36-23(28)12-18(29)14-34-21)27(39)35-22-16-33-15-20(30)25(22)37-9-5-19(6-10-37)38-11-8-32-17-38/h14,18-26,32-33,36H,3-13,15-17,31H2,1-2H3,(H,35,39)/b34-14-
InChIKeyJWFCCTHUJMSUTN-PBEOLHQGSA-N
MW552.76 g/mol
LogP0.75
Rot. Bonds7

About 8-amino-11-butyl-4-fluoro-N-[5-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)piperidin-3-yl]-11-methyl-2,7-diazabicyclo[4.3.2]undec-2-ene-9-carboxamide

8-amino-11-butyl-4-fluoro-N-[5-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)piperidin-3-yl]-11-methyl-2,7-diazabicyclo[4.3.2]undec-2-ene-9-carboxamide (PubChem CID 155151073) has the molecular formula C28H50F2N8O and a molecular weight of 552.76 g/mol. Its IUPAC name is 8-amino-11-butyl-4-fluoro-N-[5-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)piperidin-3-yl]-11-methyl-2,7-diazabicyclo[4.3.2]undec-2-ene-9-carboxamide.

Molecular Properties

Compound Name8-amino-11-butyl-4-fluoro-N-[5-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)piperidin-3-yl]-11-methyl-2,7-diazabicyclo[4.3.2]undec-2-ene-9-carboxamide
PubChem CID155151073
Molecular FormulaC28H50F2N8O
Molecular Weight552.76 g/mol
Exact Mass552.41
IUPAC Name8-amino-11-butyl-4-fluoro-N-[5-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)piperidin-3-yl]-11-methyl-2,7-diazabicyclo[4.3.2]undec-2-ene-9-carboxamide
SMILESCCCCC1(C)CC2/N=C\C(F)CC1NC(N)C2C(=O)NC1CNCC(F)C1N1CCC(N2CCNC2)CC1
InChIInChI=1S/C28H50F2N8O/c1-3-4-7-28(2)13-21-24(26(31)36-23(28)12-18(29)14-34-21)27(39)35-22-16-33-15-20(30)25(22)37-9-5-19(6-10-37)38-11-8-32-17-38/h14,18-26,32-33,36H,3-13,15-17,31H2,1-2H3,(H,35,39)/b34-14-
InChIKeyJWFCCTHUJMSUTN-PBEOLHQGSA-N
XLogP0.75
TPSA110.05 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.76
LogP ≤ 50.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-amino-11-butyl-4-fluoro-N-[5-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)piperidin-3-yl]-11-methyl-2,7-diazabicyclo[4.3.2]undec-2-ene-9-carboxamide?
The IUPAC name of 8-amino-11-butyl-4-fluoro-N-[5-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)piperidin-3-yl]-11-methyl-2,7-diazabicyclo[4.3.2]undec-2-ene-9-carboxamide (CID 155151073) is 8-amino-11-butyl-4-fluoro-N-[5-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)piperidin-3-yl]-11-methyl-2,7-diazabicyclo[4.3.2]undec-2-ene-9-carboxamide.
What is the SMILES notation for 8-amino-11-butyl-4-fluoro-N-[5-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)piperidin-3-yl]-11-methyl-2,7-diazabicyclo[4.3.2]undec-2-ene-9-carboxamide?
The canonical SMILES for 8-amino-11-butyl-4-fluoro-N-[5-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)piperidin-3-yl]-11-methyl-2,7-diazabicyclo[4.3.2]undec-2-ene-9-carboxamide is CCCCC1(C)CC2/N=C\C(F)CC1NC(N)C2C(=O)NC1CNCC(F)C1N1CCC(N2CCNC2)CC1.
What is the InChIKey of 8-amino-11-butyl-4-fluoro-N-[5-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)piperidin-3-yl]-11-methyl-2,7-diazabicyclo[4.3.2]undec-2-ene-9-carboxamide?
The InChIKey is JWFCCTHUJMSUTN-PBEOLHQGSA-N. The full InChI is InChI=1S/C28H50F2N8O/c1-3-4-7-28(2)13-21-24(26(31)36-23(28)12-18(29)14-34-21)27(39)35-22-16-33-15-20(30)25(22)37-9-5-19(6-10-37)38-11-8-32-17-38/h14,18-26,32-33,36H,3-13,15-17,31H2,1-2H3,(H,35,39)/b34-14-.
What are the key properties of 8-amino-11-butyl-4-fluoro-N-[5-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)piperidin-3-yl]-11-methyl-2,7-diazabicyclo[4.3.2]undec-2-ene-9-carboxamide?
8-amino-11-butyl-4-fluoro-N-[5-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)piperidin-3-yl]-11-methyl-2,7-diazabicyclo[4.3.2]undec-2-ene-9-carboxamide has a molecular weight of 552.76 g/mol, XLogP of 0.75, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-11-butyl-4-fluoro-N-[5-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)piperidin-3-yl]-11-methyl-2,7-diazabicyclo[4.3.2]undec-2-ene-9-carboxamide is sourced from PubChem (CID 155151073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).