4-[[(1R,5S)-3-[4-(pyridin-4-ylmethyl)anilino]-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoic acid

C27H29N3O2 — CID 44567648

IUPAC4-[[(1R,5S)-3-[4-(pyridin-4-ylmethyl)anilino]-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2[C@@H]3CC[C@H]2CC(Nc2ccc(Cc4ccncc4)cc2)C3)cc1
InChIInChI=1S/C27H29N3O2/c31-27(32)22-5-1-21(2-6-22)18-30-25-9-10-26(30)17-24(16-25)29-23-7-3-19(4-8-23)15-20-11-13-28-14-12-20/h1-8,11-14,24-26,29H,9-10,15-18H2,(H,31,32)/t24?,25-,26+
InChIKeyXNUHGONXUBOCBU-NXMIGULDSA-N
MW427.55 g/mol
LogP4.98
Rot. Bonds7

About 4-[[(1R,5S)-3-[4-(pyridin-4-ylmethyl)anilino]-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoic acid

4-[[(1R,5S)-3-[4-(pyridin-4-ylmethyl)anilino]-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoic acid (PubChem CID 44567648) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 4-[[(1R,5S)-3-[4-(pyridin-4-ylmethyl)anilino]-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1R,5S)-3-[4-(pyridin-4-ylmethyl)anilino]-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoic acid
PubChem CID44567648
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name4-[[(1R,5S)-3-[4-(pyridin-4-ylmethyl)anilino]-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2[C@@H]3CC[C@H]2CC(Nc2ccc(Cc4ccncc4)cc2)C3)cc1
InChIInChI=1S/C27H29N3O2/c31-27(32)22-5-1-21(2-6-22)18-30-25-9-10-26(30)17-24(16-25)29-23-7-3-19(4-8-23)15-20-11-13-28-14-12-20/h1-8,11-14,24-26,29H,9-10,15-18H2,(H,31,32)/t24?,25-,26+
InChIKeyXNUHGONXUBOCBU-NXMIGULDSA-N
XLogP4.98
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,5S)-3-[4-(pyridin-4-ylmethyl)anilino]-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(1R,5S)-3-[4-(pyridin-4-ylmethyl)anilino]-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoic acid (CID 44567648) is 4-[[(1R,5S)-3-[4-(pyridin-4-ylmethyl)anilino]-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(1R,5S)-3-[4-(pyridin-4-ylmethyl)anilino]-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(1R,5S)-3-[4-(pyridin-4-ylmethyl)anilino]-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2[C@@H]3CC[C@H]2CC(Nc2ccc(Cc4ccncc4)cc2)C3)cc1.
What is the InChIKey of 4-[[(1R,5S)-3-[4-(pyridin-4-ylmethyl)anilino]-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoic acid?
The InChIKey is XNUHGONXUBOCBU-NXMIGULDSA-N. The full InChI is InChI=1S/C27H29N3O2/c31-27(32)22-5-1-21(2-6-22)18-30-25-9-10-26(30)17-24(16-25)29-23-7-3-19(4-8-23)15-20-11-13-28-14-12-20/h1-8,11-14,24-26,29H,9-10,15-18H2,(H,31,32)/t24?,25-,26+.
What are the key properties of 4-[[(1R,5S)-3-[4-(pyridin-4-ylmethyl)anilino]-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoic acid?
4-[[(1R,5S)-3-[4-(pyridin-4-ylmethyl)anilino]-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoic acid has a molecular weight of 427.55 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,5S)-3-[4-(pyridin-4-ylmethyl)anilino]-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoic acid is sourced from PubChem (CID 44567648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).