2-[4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperazin-1-yl]acetic acid

C24H27N9O2 — CID 58300040

IUPAC2-[4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CC1
InChIInChI=1S/C24H27N9O2/c34-22(35)15-31-9-11-32(12-10-31)21-6-5-20(29-30-21)27-24-26-13-18-17-7-8-25-14-19(17)33(23(18)28-24)16-3-1-2-4-16/h5-8,13-14,16H,1-4,9-12,15H2,(H,34,35)(H,26,27,28,29)
InChIKeyVNRANBWAFHAFQG-UHFFFAOYSA-N
MW473.54 g/mol
LogP2.83
Rot. Bonds6

About 2-[4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperazin-1-yl]acetic acid

2-[4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperazin-1-yl]acetic acid (PubChem CID 58300040) has the molecular formula C24H27N9O2 and a molecular weight of 473.54 g/mol. Its IUPAC name is 2-[4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperazin-1-yl]acetic acid
PubChem CID58300040
Molecular FormulaC24H27N9O2
Molecular Weight473.54 g/mol
Exact Mass473.23
IUPAC Name2-[4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CC1
InChIInChI=1S/C24H27N9O2/c34-22(35)15-31-9-11-32(12-10-31)21-6-5-20(29-30-21)27-24-26-13-18-17-7-8-25-14-19(17)33(23(18)28-24)16-3-1-2-4-16/h5-8,13-14,16H,1-4,9-12,15H2,(H,34,35)(H,26,27,28,29)
InChIKeyVNRANBWAFHAFQG-UHFFFAOYSA-N
XLogP2.83
TPSA125.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperazin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperazin-1-yl]acetic acid (CID 58300040) is 2-[4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CC1.
What is the InChIKey of 2-[4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperazin-1-yl]acetic acid?
The InChIKey is VNRANBWAFHAFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N9O2/c34-22(35)15-31-9-11-32(12-10-31)21-6-5-20(29-30-21)27-24-26-13-18-17-7-8-25-14-19(17)33(23(18)28-24)16-3-1-2-4-16/h5-8,13-14,16H,1-4,9-12,15H2,(H,34,35)(H,26,27,28,29).
What are the key properties of 2-[4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperazin-1-yl]acetic acid?
2-[4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperazin-1-yl]acetic acid has a molecular weight of 473.54 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 58300040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).