[2-[4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl] acetate

C27H29FN8O3 — CID 58299797

IUPAC[2-[4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N1CCN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)CC1
InChIInChI=1S/C27H29FN8O3/c1-17(37)39-16-23(38)35-12-10-34(11-13-35)19-6-7-22(30-14-19)32-27-31-15-21-20-8-9-29-25(28)24(20)36(26(21)33-27)18-4-2-3-5-18/h6-9,14-15,18H,2-5,10-13,16H2,1H3,(H,30,31,32,33)
InChIKeyRZZYZYZKMBHXEB-UHFFFAOYSA-N
MW532.58 g/mol
LogP3.58
Rot. Bonds6

About [2-[4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl] acetate

[2-[4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl] acetate (PubChem CID 58299797) has the molecular formula C27H29FN8O3 and a molecular weight of 532.58 g/mol. Its IUPAC name is [2-[4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl] acetate
PubChem CID58299797
Molecular FormulaC27H29FN8O3
Molecular Weight532.58 g/mol
Exact Mass532.23
IUPAC Name[2-[4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N1CCN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)CC1
InChIInChI=1S/C27H29FN8O3/c1-17(37)39-16-23(38)35-12-10-34(11-13-35)19-6-7-22(30-14-19)32-27-31-15-21-20-8-9-29-25(28)24(20)36(26(21)33-27)18-4-2-3-5-18/h6-9,14-15,18H,2-5,10-13,16H2,1H3,(H,30,31,32,33)
InChIKeyRZZYZYZKMBHXEB-UHFFFAOYSA-N
XLogP3.58
TPSA118.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.58
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl] acetate (CID 58299797) is [2-[4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)N1CCN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)CC1.
What is the InChIKey of [2-[4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl] acetate?
The InChIKey is RZZYZYZKMBHXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN8O3/c1-17(37)39-16-23(38)35-12-10-34(11-13-35)19-6-7-22(30-14-19)32-27-31-15-21-20-8-9-29-25(28)24(20)36(26(21)33-27)18-4-2-3-5-18/h6-9,14-15,18H,2-5,10-13,16H2,1H3,(H,30,31,32,33).
What are the key properties of [2-[4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl] acetate?
[2-[4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl] acetate has a molecular weight of 532.58 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 58299797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).