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]-methylamino]acetic acid

C27H32N8O2 — CID 58300010

IUPAC2-[[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]-methylamino]acetic acid
SMILESCN(CC(=O)O)C1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1
InChIInChI=1S/C27H32N8O2/c1-33(17-25(36)37)18-9-12-34(13-10-18)20-6-7-24(29-14-20)31-27-30-15-22-21-8-11-28-16-23(21)35(26(22)32-27)19-4-2-3-5-19/h6-8,11,14-16,18-19H,2-5,9-10,12-13,17H2,1H3,(H,36,37)(H,29,30,31,32)
InChIKeyHVTBDBBRIIDFMN-UHFFFAOYSA-N
MW500.61 g/mol
LogP4.22
Rot. Bonds7

About 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]-methylamino]acetic acid

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]-methylamino]acetic acid (PubChem CID 58300010) has the molecular formula C27H32N8O2 and a molecular weight of 500.61 g/mol. Its IUPAC name is 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]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[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]-methylamino]acetic acid
PubChem CID58300010
Molecular FormulaC27H32N8O2
Molecular Weight500.61 g/mol
Exact Mass500.26
IUPAC Name2-[[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]-methylamino]acetic acid
SMILESCN(CC(=O)O)C1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1
InChIInChI=1S/C27H32N8O2/c1-33(17-25(36)37)18-9-12-34(13-10-18)20-6-7-24(29-14-20)31-27-30-15-22-21-8-11-28-16-23(21)35(26(22)32-27)19-4-2-3-5-19/h6-8,11,14-16,18-19H,2-5,9-10,12-13,17H2,1H3,(H,36,37)(H,29,30,31,32)
InChIKeyHVTBDBBRIIDFMN-UHFFFAOYSA-N
XLogP4.22
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.61
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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]-methylamino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-methylamino]acetic acid?
The IUPAC name of 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]-methylamino]acetic acid (CID 58300010) is 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]-methylamino]acetic acid.
What is the SMILES notation for 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]-methylamino]acetic acid?
The canonical SMILES for 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]-methylamino]acetic acid is CN(CC(=O)O)C1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1.
What is the InChIKey of 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]-methylamino]acetic acid?
The InChIKey is HVTBDBBRIIDFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O2/c1-33(17-25(36)37)18-9-12-34(13-10-18)20-6-7-24(29-14-20)31-27-30-15-22-21-8-11-28-16-23(21)35(26(22)32-27)19-4-2-3-5-19/h6-8,11,14-16,18-19H,2-5,9-10,12-13,17H2,1H3,(H,36,37)(H,29,30,31,32).
What are the key properties of 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]-methylamino]acetic acid?
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]-methylamino]acetic acid has a molecular weight of 500.61 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-methylamino]acetic acid is sourced from PubChem (CID 58300010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).