(2R,4R)-7-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid

C21H25ClN4O2 — CID 146485259

About (2R,4R)-7-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid

(2R,4R)-7-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid (PubChem CID 146485259) has the molecular formula C21H25ClN4O2 and a molecular weight of 400.91 g/mol. Its IUPAC name is (2R,4R)-7-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4R)-7-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid
• PubChem CID: 146485259
• Molecular Formula: C21H25ClN4O2
• Molecular Weight: 400.91 g/mol
• Exact Mass: 400.17
• IUPAC Name: (2R,4R)-7-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid
• SMILES: Cc1c(Cl)cccc1N1CCN(CCn2nc(C(=O)O)c3c2C[C@H]2C[C@@H]32)CC1
• InChI: InChI=1S/C21H25ClN4O2/c1-13-16(22)3-2-4-17(13)25-8-5-24(6-9-25)7-10-26-18-12-14-11-15(14)19(18)20(23-26)21(27)28/h2-4,14-15H,5-12H2,1H3,(H,27,28)/t14-,15-/m1/s1
• InChIKey: VKSKCWNEYVOVNU-HUUCEWRRSA-N
• XLogP: 3.02
• TPSA: 61.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.91
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-7-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid?

The IUPAC name of (2R,4R)-7-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid (CID 146485259) is (2R,4R)-7-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid.

What is the SMILES notation for (2R,4R)-7-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid?

The canonical SMILES for (2R,4R)-7-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid is Cc1c(Cl)cccc1N1CCN(CCn2nc(C(=O)O)c3c2C[C@H]2C[C@@H]32)CC1.

What is the InChIKey of (2R,4R)-7-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid?

The InChIKey is VKSKCWNEYVOVNU-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H25ClN4O2/c1-13-16(22)3-2-4-17(13)25-8-5-24(6-9-25)7-10-26-18-12-14-11-15(14)19(18)20(23-26)21(27)28/h2-4,14-15H,5-12H2,1H3,(H,27,28)/t14-,15-/m1/s1.

What are the key properties of (2R,4R)-7-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid?

(2R,4R)-7-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid has a molecular weight of 400.91 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-7-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid is sourced from PubChem (CID 146485259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).