4-(4-amino-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-yl)piperazine-1-carboxylic acid

C18H21N5O2 — CID 69226287

IUPAC4-(4-amino-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-yl)piperazine-1-carboxylic acid
SMILESNc1nc2c(c(N3CCN(C(=O)O)CC3)n1)CCCc1ccccc1-2
InChIInChI=1S/C18H21N5O2/c19-17-20-15-13-6-2-1-4-12(13)5-3-7-14(15)16(21-17)22-8-10-23(11-9-22)18(24)25/h1-2,4,6H,3,5,7-11H2,(H,24,25)(H2,19,20,21)
InChIKeyYIDXFXKCPOUYSB-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.01
Rot. Bonds1

About 4-(4-amino-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-yl)piperazine-1-carboxylic acid

4-(4-amino-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-yl)piperazine-1-carboxylic acid (PubChem CID 69226287) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-(4-amino-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-yl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-amino-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-yl)piperazine-1-carboxylic acid
PubChem CID69226287
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name4-(4-amino-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-yl)piperazine-1-carboxylic acid
SMILESNc1nc2c(c(N3CCN(C(=O)O)CC3)n1)CCCc1ccccc1-2
InChIInChI=1S/C18H21N5O2/c19-17-20-15-13-6-2-1-4-12(13)5-3-7-14(15)16(21-17)22-8-10-23(11-9-22)18(24)25/h1-2,4,6H,3,5,7-11H2,(H,24,25)(H2,19,20,21)
InChIKeyYIDXFXKCPOUYSB-UHFFFAOYSA-N
XLogP2.01
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-yl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(4-amino-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-yl)piperazine-1-carboxylic acid (CID 69226287) is 4-(4-amino-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-yl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(4-amino-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-yl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(4-amino-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-yl)piperazine-1-carboxylic acid is Nc1nc2c(c(N3CCN(C(=O)O)CC3)n1)CCCc1ccccc1-2.
What is the InChIKey of 4-(4-amino-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-yl)piperazine-1-carboxylic acid?
The InChIKey is YIDXFXKCPOUYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c19-17-20-15-13-6-2-1-4-12(13)5-3-7-14(15)16(21-17)22-8-10-23(11-9-22)18(24)25/h1-2,4,6H,3,5,7-11H2,(H,24,25)(H2,19,20,21).
What are the key properties of 4-(4-amino-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-yl)piperazine-1-carboxylic acid?
4-(4-amino-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-yl)piperazine-1-carboxylic acid has a molecular weight of 339.40 g/mol, XLogP of 2.01, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-6-yl)piperazine-1-carboxylic acid is sourced from PubChem (CID 69226287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).