methyl 2-[[1-[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]piperidin-4-yl]amino]acetate

C27H32N8O2 — CID 58300199

IUPACmethyl 2-[[1-[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]piperidin-4-yl]amino]acetate
SMILESCOC(=O)CNC1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1
InChIInChI=1S/C27H32N8O2/c1-37-25(36)17-29-18-9-12-34(13-10-18)20-6-7-24(30-14-20)32-27-31-15-22-21-8-11-28-16-23(21)35(26(22)33-27)19-4-2-3-5-19/h6-8,11,14-16,18-19,29H,2-5,9-10,12-13,17H2,1H3,(H,30,31,32,33)
InChIKeyJSMQRWBYWSIQRV-UHFFFAOYSA-N
MW500.61 g/mol
LogP3.96
Rot. Bonds7

About methyl 2-[[1-[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]piperidin-4-yl]amino]acetate

methyl 2-[[1-[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]piperidin-4-yl]amino]acetate (PubChem CID 58300199) has the molecular formula C27H32N8O2 and a molecular weight of 500.61 g/mol. Its IUPAC name is methyl 2-[[1-[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]piperidin-4-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-[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]piperidin-4-yl]amino]acetate
PubChem CID58300199
Molecular FormulaC27H32N8O2
Molecular Weight500.61 g/mol
Exact Mass500.26
IUPAC Namemethyl 2-[[1-[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]piperidin-4-yl]amino]acetate
SMILESCOC(=O)CNC1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1
InChIInChI=1S/C27H32N8O2/c1-37-25(36)17-29-18-9-12-34(13-10-18)20-6-7-24(30-14-20)32-27-31-15-22-21-8-11-28-16-23(21)35(26(22)33-27)19-4-2-3-5-19/h6-8,11,14-16,18-19,29H,2-5,9-10,12-13,17H2,1H3,(H,30,31,32,33)
InChIKeyJSMQRWBYWSIQRV-UHFFFAOYSA-N
XLogP3.96
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.61
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[[1-[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]piperidin-4-yl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[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]piperidin-4-yl]amino]acetate?
The IUPAC name of methyl 2-[[1-[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]piperidin-4-yl]amino]acetate (CID 58300199) is methyl 2-[[1-[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]piperidin-4-yl]amino]acetate.
What is the SMILES notation for methyl 2-[[1-[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]piperidin-4-yl]amino]acetate?
The canonical SMILES for methyl 2-[[1-[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]piperidin-4-yl]amino]acetate is COC(=O)CNC1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1.
What is the InChIKey of methyl 2-[[1-[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]piperidin-4-yl]amino]acetate?
The InChIKey is JSMQRWBYWSIQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O2/c1-37-25(36)17-29-18-9-12-34(13-10-18)20-6-7-24(30-14-20)32-27-31-15-22-21-8-11-28-16-23(21)35(26(22)33-27)19-4-2-3-5-19/h6-8,11,14-16,18-19,29H,2-5,9-10,12-13,17H2,1H3,(H,30,31,32,33).
What are the key properties of methyl 2-[[1-[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]piperidin-4-yl]amino]acetate?
methyl 2-[[1-[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]piperidin-4-yl]amino]acetate has a molecular weight of 500.61 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[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]piperidin-4-yl]amino]acetate is sourced from PubChem (CID 58300199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).