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]-3-pyridinyl]methyl]piperazin-1-yl]acetic acid

C26H30N8O2 — CID 58299639

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]-3-pyridinyl]methyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(Cc2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1
InChIInChI=1S/C26H30N8O2/c35-24(36)17-33-11-9-32(10-12-33)16-18-5-6-23(28-13-18)30-26-29-14-21-20-7-8-27-15-22(20)34(25(21)31-26)19-3-1-2-4-19/h5-8,13-15,19H,1-4,9-12,16-17H2,(H,35,36)(H,28,29,30,31)
InChIKeyIYLQAMPBXDBIFL-UHFFFAOYSA-N
MW486.58 g/mol
LogP3.44
Rot. Bonds7

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]-3-pyridinyl]methyl]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]-3-pyridinyl]methyl]piperazin-1-yl]acetic acid (PubChem CID 58299639) has the molecular formula C26H30N8O2 and a molecular weight of 486.58 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]-3-pyridinyl]methyl]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]-3-pyridinyl]methyl]piperazin-1-yl]acetic acid
PubChem CID58299639
Molecular FormulaC26H30N8O2
Molecular Weight486.58 g/mol
Exact Mass486.25
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]-3-pyridinyl]methyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(Cc2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1
InChIInChI=1S/C26H30N8O2/c35-24(36)17-33-11-9-32(10-12-33)16-18-5-6-23(28-13-18)30-26-29-14-21-20-7-8-27-15-22(20)34(25(21)31-26)19-3-1-2-4-19/h5-8,13-15,19H,1-4,9-12,16-17H2,(H,35,36)(H,28,29,30,31)
InChIKeyIYLQAMPBXDBIFL-UHFFFAOYSA-N
XLogP3.44
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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]-3-pyridinyl]methyl]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]-3-pyridinyl]methyl]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]-3-pyridinyl]methyl]piperazin-1-yl]acetic acid (CID 58299639) 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]-3-pyridinyl]methyl]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]-3-pyridinyl]methyl]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]-3-pyridinyl]methyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(Cc2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)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]-3-pyridinyl]methyl]piperazin-1-yl]acetic acid?
The InChIKey is IYLQAMPBXDBIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O2/c35-24(36)17-33-11-9-32(10-12-33)16-18-5-6-23(28-13-18)30-26-29-14-21-20-7-8-27-15-22(20)34(25(21)31-26)19-3-1-2-4-19/h5-8,13-15,19H,1-4,9-12,16-17H2,(H,35,36)(H,28,29,30,31).
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]-3-pyridinyl]methyl]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]-3-pyridinyl]methyl]piperazin-1-yl]acetic acid has a molecular weight of 486.58 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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]-3-pyridinyl]methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 58299639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).