(2S)-2-N-butyl-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide

C28H37FN4O2 — CID 10162871

IUPAC(2S)-2-N-butyl-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide
SMILESCCCCNC(=O)[C@@H]1CCCN1C(=O)NC1CC2CCC(C1)N2Cc1ccc2cc(F)ccc2c1
InChIInChI=1S/C28H37FN4O2/c1-2-3-12-30-27(34)26-5-4-13-32(26)28(35)31-23-16-24-10-11-25(17-23)33(24)18-19-6-7-21-15-22(29)9-8-20(21)14-19/h6-9,14-15,23-26H,2-5,10-13,16-18H2,1H3,(H,30,34)(H,31,35)/t23?,24?,25?,26-/m0/s1
InChIKeyKLHVWBJRVRFJSG-ILVMPNSOSA-N
MW480.63 g/mol
LogP4.56
Rot. Bonds7

About (2S)-2-N-butyl-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide

(2S)-2-N-butyl-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide (PubChem CID 10162871) has the molecular formula C28H37FN4O2 and a molecular weight of 480.63 g/mol. Its IUPAC name is (2S)-2-N-butyl-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-2-N-butyl-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide
PubChem CID10162871
Molecular FormulaC28H37FN4O2
Molecular Weight480.63 g/mol
Exact Mass480.29
IUPAC Name(2S)-2-N-butyl-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide
SMILESCCCCNC(=O)[C@@H]1CCCN1C(=O)NC1CC2CCC(C1)N2Cc1ccc2cc(F)ccc2c1
InChIInChI=1S/C28H37FN4O2/c1-2-3-12-30-27(34)26-5-4-13-32(26)28(35)31-23-16-24-10-11-25(17-23)33(24)18-19-6-7-21-15-22(29)9-8-20(21)14-19/h6-9,14-15,23-26H,2-5,10-13,16-18H2,1H3,(H,30,34)(H,31,35)/t23?,24?,25?,26-/m0/s1
InChIKeyKLHVWBJRVRFJSG-ILVMPNSOSA-N
XLogP4.56
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-N-butyl-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S)-2-N-butyl-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide (CID 10162871) is (2S)-2-N-butyl-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S)-2-N-butyl-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-2-N-butyl-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide is CCCCNC(=O)[C@@H]1CCCN1C(=O)NC1CC2CCC(C1)N2Cc1ccc2cc(F)ccc2c1.
What is the InChIKey of (2S)-2-N-butyl-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide?
The InChIKey is KLHVWBJRVRFJSG-ILVMPNSOSA-N. The full InChI is InChI=1S/C28H37FN4O2/c1-2-3-12-30-27(34)26-5-4-13-32(26)28(35)31-23-16-24-10-11-25(17-23)33(24)18-19-6-7-21-15-22(29)9-8-20(21)14-19/h6-9,14-15,23-26H,2-5,10-13,16-18H2,1H3,(H,30,34)(H,31,35)/t23?,24?,25?,26-/m0/s1.
What are the key properties of (2S)-2-N-butyl-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide?
(2S)-2-N-butyl-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 480.63 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-N-butyl-1-N-[8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 10162871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).