4-[2-(7-amino-5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-yl]piperazine-1-carboxylic acid

C33H31N3O2 — CID 174319374

IUPAC4-[2-(7-amino-5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-yl]piperazine-1-carboxylic acid
SMILESNC1CC=CC2=C1CCc1c2ccc2c(-c3ccc4ccccc4c3N3CCN(C(=O)O)CC3)cccc12
InChIInChI=1S/C33H31N3O2/c34-31-10-4-9-24-28-14-13-26-23(27(28)15-16-29(24)31)7-3-8-25(26)30-12-11-21-5-1-2-6-22(21)32(30)35-17-19-36(20-18-35)33(37)38/h1-9,11-14,31H,10,15-20,34H2,(H,37,38)
InChIKeyFNPQADIRKUQXIR-UHFFFAOYSA-N
MW501.63 g/mol
LogP6.45
Rot. Bonds2

About 4-[2-(7-amino-5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-yl]piperazine-1-carboxylic acid

4-[2-(7-amino-5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-yl]piperazine-1-carboxylic acid (PubChem CID 174319374) has the molecular formula C33H31N3O2 and a molecular weight of 501.63 g/mol. Its IUPAC name is 4-[2-(7-amino-5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(7-amino-5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-yl]piperazine-1-carboxylic acid
PubChem CID174319374
Molecular FormulaC33H31N3O2
Molecular Weight501.63 g/mol
Exact Mass501.24
IUPAC Name4-[2-(7-amino-5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-yl]piperazine-1-carboxylic acid
SMILESNC1CC=CC2=C1CCc1c2ccc2c(-c3ccc4ccccc4c3N3CCN(C(=O)O)CC3)cccc12
InChIInChI=1S/C33H31N3O2/c34-31-10-4-9-24-28-14-13-26-23(27(28)15-16-29(24)31)7-3-8-25(26)30-12-11-21-5-1-2-6-22(21)32(30)35-17-19-36(20-18-35)33(37)38/h1-9,11-14,31H,10,15-20,34H2,(H,37,38)
InChIKeyFNPQADIRKUQXIR-UHFFFAOYSA-N
XLogP6.45
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(7-amino-5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[2-(7-amino-5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-yl]piperazine-1-carboxylic acid (CID 174319374) is 4-[2-(7-amino-5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-(7-amino-5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-(7-amino-5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-yl]piperazine-1-carboxylic acid is NC1CC=CC2=C1CCc1c2ccc2c(-c3ccc4ccccc4c3N3CCN(C(=O)O)CC3)cccc12.
What is the InChIKey of 4-[2-(7-amino-5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-yl]piperazine-1-carboxylic acid?
The InChIKey is FNPQADIRKUQXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O2/c34-31-10-4-9-24-28-14-13-26-23(27(28)15-16-29(24)31)7-3-8-25(26)30-12-11-21-5-1-2-6-22(21)32(30)35-17-19-36(20-18-35)33(37)38/h1-9,11-14,31H,10,15-20,34H2,(H,37,38).
What are the key properties of 4-[2-(7-amino-5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-yl]piperazine-1-carboxylic acid?
4-[2-(7-amino-5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-yl]piperazine-1-carboxylic acid has a molecular weight of 501.63 g/mol, XLogP of 6.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(7-amino-5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 174319374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).