N-[(1S,5S)-6-[(6-fluoronaphthalen-2-yl)methyl]-6-azabicyclo[3.2.2]nonan-3-yl]-3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide

C34H40FN5O2 — CID 153458873

IUPACN-[(1S,5S)-6-[(6-fluoronaphthalen-2-yl)methyl]-6-azabicyclo[3.2.2]nonan-3-yl]-3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
SMILESCN1CN(c2ccccc2)C2(CCN(C(=O)NC3C[C@@H]4CC[C@@H](C3)N(Cc3ccc5cc(F)ccc5c3)C4)CC2)C1=O
InChIInChI=1S/C34H40FN5O2/c1-37-23-40(30-5-3-2-4-6-30)34(32(37)41)13-15-38(16-14-34)33(42)36-29-18-25-8-12-31(20-29)39(22-25)21-24-7-9-27-19-28(35)11-10-26(27)17-24/h2-7,9-11,17,19,25,29,31H,8,12-16,18,20-23H2,1H3,(H,36,42)/t25-,29?,31-/m0/s1
InChIKeyQMYQHUDKMBSXMS-ORHCJICQSA-N
MW569.73 g/mol
LogP5.20
Rot. Bonds4

About N-[(1S,5S)-6-[(6-fluoronaphthalen-2-yl)methyl]-6-azabicyclo[3.2.2]nonan-3-yl]-3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide

N-[(1S,5S)-6-[(6-fluoronaphthalen-2-yl)methyl]-6-azabicyclo[3.2.2]nonan-3-yl]-3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide (PubChem CID 153458873) has the molecular formula C34H40FN5O2 and a molecular weight of 569.73 g/mol. Its IUPAC name is N-[(1S,5S)-6-[(6-fluoronaphthalen-2-yl)methyl]-6-azabicyclo[3.2.2]nonan-3-yl]-3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-[(1S,5S)-6-[(6-fluoronaphthalen-2-yl)methyl]-6-azabicyclo[3.2.2]nonan-3-yl]-3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
PubChem CID153458873
Molecular FormulaC34H40FN5O2
Molecular Weight569.73 g/mol
Exact Mass569.32
IUPAC NameN-[(1S,5S)-6-[(6-fluoronaphthalen-2-yl)methyl]-6-azabicyclo[3.2.2]nonan-3-yl]-3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
SMILESCN1CN(c2ccccc2)C2(CCN(C(=O)NC3C[C@@H]4CC[C@@H](C3)N(Cc3ccc5cc(F)ccc5c3)C4)CC2)C1=O
InChIInChI=1S/C34H40FN5O2/c1-37-23-40(30-5-3-2-4-6-30)34(32(37)41)13-15-38(16-14-34)33(42)36-29-18-25-8-12-31(20-29)39(22-25)21-24-7-9-27-19-28(35)11-10-26(27)17-24/h2-7,9-11,17,19,25,29,31H,8,12-16,18,20-23H2,1H3,(H,36,42)/t25-,29?,31-/m0/s1
InChIKeyQMYQHUDKMBSXMS-ORHCJICQSA-N
XLogP5.20
TPSA59.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.73
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1S,5S)-6-[(6-fluoronaphthalen-2-yl)methyl]-6-azabicyclo[3.2.2]nonan-3-yl]-3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S)-6-[(6-fluoronaphthalen-2-yl)methyl]-6-azabicyclo[3.2.2]nonan-3-yl]-3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N-[(1S,5S)-6-[(6-fluoronaphthalen-2-yl)methyl]-6-azabicyclo[3.2.2]nonan-3-yl]-3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide (CID 153458873) is N-[(1S,5S)-6-[(6-fluoronaphthalen-2-yl)methyl]-6-azabicyclo[3.2.2]nonan-3-yl]-3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N-[(1S,5S)-6-[(6-fluoronaphthalen-2-yl)methyl]-6-azabicyclo[3.2.2]nonan-3-yl]-3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N-[(1S,5S)-6-[(6-fluoronaphthalen-2-yl)methyl]-6-azabicyclo[3.2.2]nonan-3-yl]-3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide is CN1CN(c2ccccc2)C2(CCN(C(=O)NC3C[C@@H]4CC[C@@H](C3)N(Cc3ccc5cc(F)ccc5c3)C4)CC2)C1=O.
What is the InChIKey of N-[(1S,5S)-6-[(6-fluoronaphthalen-2-yl)methyl]-6-azabicyclo[3.2.2]nonan-3-yl]-3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
The InChIKey is QMYQHUDKMBSXMS-ORHCJICQSA-N. The full InChI is InChI=1S/C34H40FN5O2/c1-37-23-40(30-5-3-2-4-6-30)34(32(37)41)13-15-38(16-14-34)33(42)36-29-18-25-8-12-31(20-29)39(22-25)21-24-7-9-27-19-28(35)11-10-26(27)17-24/h2-7,9-11,17,19,25,29,31H,8,12-16,18,20-23H2,1H3,(H,36,42)/t25-,29?,31-/m0/s1.
What are the key properties of N-[(1S,5S)-6-[(6-fluoronaphthalen-2-yl)methyl]-6-azabicyclo[3.2.2]nonan-3-yl]-3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
N-[(1S,5S)-6-[(6-fluoronaphthalen-2-yl)methyl]-6-azabicyclo[3.2.2]nonan-3-yl]-3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide has a molecular weight of 569.73 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S)-6-[(6-fluoronaphthalen-2-yl)methyl]-6-azabicyclo[3.2.2]nonan-3-yl]-3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 153458873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).