(1S,2S,10R,11S,12S)-10-[4-[(4-methylphenyl)methoxy]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid

C29H29NO3 — CID 126007495

About (1S,2S,10R,11S,12S)-10-[4-[(4-methylphenyl)methoxy]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid

(1S,2S,10R,11S,12S)-10-[4-[(4-methylphenyl)methoxy]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid (PubChem CID 126007495) has the molecular formula C29H29NO3 and a molecular weight of 439.56 g/mol. Its IUPAC name is (1S,2S,10R,11S,12S)-10-[4-[(4-methylphenyl)methoxy]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2S,10R,11S,12S)-10-[4-[(4-methylphenyl)methoxy]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
• PubChem CID: 126007495
• Molecular Formula: C29H29NO3
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.21
• IUPAC Name: (1S,2S,10R,11S,12S)-10-[4-[(4-methylphenyl)methoxy]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
• SMILES: Cc1ccc(COc2ccc([C@@H]3Nc4c(C(=O)O)cccc4[C@H]4[C@H]5CC[C@@H](C5)[C@@H]43)cc2)cc1
• InChI: InChI=1S/C29H29NO3/c1-17-5-7-18(8-6-17)16-33-22-13-11-19(12-14-22)27-26-21-10-9-20(15-21)25(26)23-3-2-4-24(29(31)32)28(23)30-27/h2-8,11-14,20-21,25-27,30H,9-10,15-16H2,1H3,(H,31,32)/t20-,21-,25+,26-,27-/m0/s1
• InChIKey: NOFTVFLFTJTMDG-WXZPOPETSA-N
• XLogP: 6.57
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1S,2S,10R,11S,12S)-10-[4-[(4-methylphenyl)methoxy]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid?

The IUPAC name of (1S,2S,10R,11S,12S)-10-[4-[(4-methylphenyl)methoxy]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid (CID 126007495) is (1S,2S,10R,11S,12S)-10-[4-[(4-methylphenyl)methoxy]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid.

What is the SMILES notation for (1S,2S,10R,11S,12S)-10-[4-[(4-methylphenyl)methoxy]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid?

The canonical SMILES for (1S,2S,10R,11S,12S)-10-[4-[(4-methylphenyl)methoxy]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid is Cc1ccc(COc2ccc([C@@H]3Nc4c(C(=O)O)cccc4[C@H]4[C@H]5CC[C@@H](C5)[C@@H]43)cc2)cc1.

What is the InChIKey of (1S,2S,10R,11S,12S)-10-[4-[(4-methylphenyl)methoxy]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid?

The InChIKey is NOFTVFLFTJTMDG-WXZPOPETSA-N. The full InChI is InChI=1S/C29H29NO3/c1-17-5-7-18(8-6-17)16-33-22-13-11-19(12-14-22)27-26-21-10-9-20(15-21)25(26)23-3-2-4-24(29(31)32)28(23)30-27/h2-8,11-14,20-21,25-27,30H,9-10,15-16H2,1H3,(H,31,32)/t20-,21-,25+,26-,27-/m0/s1.

What are the key properties of (1S,2S,10R,11S,12S)-10-[4-[(4-methylphenyl)methoxy]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid?

(1S,2S,10R,11S,12S)-10-[4-[(4-methylphenyl)methoxy]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid has a molecular weight of 439.56 g/mol, XLogP of 6.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,10R,11S,12S)-10-[4-[(4-methylphenyl)methoxy]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid is sourced from PubChem (CID 126007495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).