(2S)-1-N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-N-phenylpyrrolidine-1,2-dicarboxamide

C30H33FN4O2 — CID 70696753

IUPAC(2S)-1-N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-N-phenylpyrrolidine-1,2-dicarboxamide
SMILESO=C(Nc1ccccc1)[C@@H]1CCCN1C(=O)NC1C[C@H]2CC[C@H](C1)N2Cc1ccc2cc(F)ccc2c1
InChIInChI=1S/C30H33FN4O2/c31-23-11-10-21-15-20(8-9-22(21)16-23)19-35-26-12-13-27(35)18-25(17-26)33-30(37)34-14-4-7-28(34)29(36)32-24-5-2-1-3-6-24/h1-3,5-6,8-11,15-16,25-28H,4,7,12-14,17-19H2,(H,32,36)(H,33,37)/t26-,27-,28+/m1/s1
InChIKeyIEWKUVQUVKECHP-FCEKVYKBSA-N
MW500.62 g/mol
LogP5.29
Rot. Bonds5

About (2S)-1-N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-N-phenylpyrrolidine-1,2-dicarboxamide

(2S)-1-N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-N-phenylpyrrolidine-1,2-dicarboxamide (PubChem CID 70696753) has the molecular formula C30H33FN4O2 and a molecular weight of 500.62 g/mol. Its IUPAC name is (2S)-1-N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-N-phenylpyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-1-N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-N-phenylpyrrolidine-1,2-dicarboxamide
PubChem CID70696753
Molecular FormulaC30H33FN4O2
Molecular Weight500.62 g/mol
Exact Mass500.26
IUPAC Name(2S)-1-N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-N-phenylpyrrolidine-1,2-dicarboxamide
SMILESO=C(Nc1ccccc1)[C@@H]1CCCN1C(=O)NC1C[C@H]2CC[C@H](C1)N2Cc1ccc2cc(F)ccc2c1
InChIInChI=1S/C30H33FN4O2/c31-23-11-10-21-15-20(8-9-22(21)16-23)19-35-26-12-13-27(35)18-25(17-26)33-30(37)34-14-4-7-28(34)29(36)32-24-5-2-1-3-6-24/h1-3,5-6,8-11,15-16,25-28H,4,7,12-14,17-19H2,(H,32,36)(H,33,37)/t26-,27-,28+/m1/s1
InChIKeyIEWKUVQUVKECHP-FCEKVYKBSA-N
XLogP5.29
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-1-N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-N-phenylpyrrolidine-1,2-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-N-phenylpyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S)-1-N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-N-phenylpyrrolidine-1,2-dicarboxamide (CID 70696753) is (2S)-1-N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-N-phenylpyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S)-1-N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-N-phenylpyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-1-N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-N-phenylpyrrolidine-1,2-dicarboxamide is O=C(Nc1ccccc1)[C@@H]1CCCN1C(=O)NC1C[C@H]2CC[C@H](C1)N2Cc1ccc2cc(F)ccc2c1.
What is the InChIKey of (2S)-1-N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-N-phenylpyrrolidine-1,2-dicarboxamide?
The InChIKey is IEWKUVQUVKECHP-FCEKVYKBSA-N. The full InChI is InChI=1S/C30H33FN4O2/c31-23-11-10-21-15-20(8-9-22(21)16-23)19-35-26-12-13-27(35)18-25(17-26)33-30(37)34-14-4-7-28(34)29(36)32-24-5-2-1-3-6-24/h1-3,5-6,8-11,15-16,25-28H,4,7,12-14,17-19H2,(H,32,36)(H,33,37)/t26-,27-,28+/m1/s1.
What are the key properties of (2S)-1-N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-N-phenylpyrrolidine-1,2-dicarboxamide?
(2S)-1-N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-N-phenylpyrrolidine-1,2-dicarboxamide has a molecular weight of 500.62 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-N-phenylpyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 70696753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).