1-[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]pyridazin-3-yl]piperidin-4-yl]piperidin-4-ol

C28H35N9O — CID 58299891

IUPAC1-[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]pyridazin-3-yl]piperidin-4-yl]piperidin-4-ol
SMILESOC1CCN(C2CCN(c3ccc(Nc4ncc5c6ccncc6n(C6CCCC6)c5n4)nn3)CC2)CC1
InChIInChI=1S/C28H35N9O/c38-21-10-15-35(16-11-21)19-8-13-36(14-9-19)26-6-5-25(33-34-26)31-28-30-17-23-22-7-12-29-18-24(22)37(27(23)32-28)20-3-1-2-4-20/h5-7,12,17-21,38H,1-4,8-11,13-16H2,(H,30,31,32,33)
InChIKeyDXKQFNWEGVJNQT-UHFFFAOYSA-N
MW513.65 g/mol
LogP4.05
Rot. Bonds5

About 1-[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]pyridazin-3-yl]piperidin-4-yl]piperidin-4-ol

1-[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]pyridazin-3-yl]piperidin-4-yl]piperidin-4-ol (PubChem CID 58299891) has the molecular formula C28H35N9O and a molecular weight of 513.65 g/mol. Its IUPAC name is 1-[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]pyridazin-3-yl]piperidin-4-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[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]pyridazin-3-yl]piperidin-4-yl]piperidin-4-ol
PubChem CID58299891
Molecular FormulaC28H35N9O
Molecular Weight513.65 g/mol
Exact Mass513.30
IUPAC Name1-[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]pyridazin-3-yl]piperidin-4-yl]piperidin-4-ol
SMILESOC1CCN(C2CCN(c3ccc(Nc4ncc5c6ccncc6n(C6CCCC6)c5n4)nn3)CC2)CC1
InChIInChI=1S/C28H35N9O/c38-21-10-15-35(16-11-21)19-8-13-36(14-9-19)26-6-5-25(33-34-26)31-28-30-17-23-22-7-12-29-18-24(22)37(27(23)32-28)20-3-1-2-4-20/h5-7,12,17-21,38H,1-4,8-11,13-16H2,(H,30,31,32,33)
InChIKeyDXKQFNWEGVJNQT-UHFFFAOYSA-N
XLogP4.05
TPSA108.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.65
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[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]pyridazin-3-yl]piperidin-4-yl]piperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[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]pyridazin-3-yl]piperidin-4-yl]piperidin-4-ol?
The IUPAC name of 1-[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]pyridazin-3-yl]piperidin-4-yl]piperidin-4-ol (CID 58299891) is 1-[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]pyridazin-3-yl]piperidin-4-yl]piperidin-4-ol.
What is the SMILES notation for 1-[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]pyridazin-3-yl]piperidin-4-yl]piperidin-4-ol?
The canonical SMILES for 1-[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]pyridazin-3-yl]piperidin-4-yl]piperidin-4-ol is OC1CCN(C2CCN(c3ccc(Nc4ncc5c6ccncc6n(C6CCCC6)c5n4)nn3)CC2)CC1.
What is the InChIKey of 1-[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]pyridazin-3-yl]piperidin-4-yl]piperidin-4-ol?
The InChIKey is DXKQFNWEGVJNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N9O/c38-21-10-15-35(16-11-21)19-8-13-36(14-9-19)26-6-5-25(33-34-26)31-28-30-17-23-22-7-12-29-18-24(22)37(27(23)32-28)20-3-1-2-4-20/h5-7,12,17-21,38H,1-4,8-11,13-16H2,(H,30,31,32,33).
What are the key properties of 1-[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]pyridazin-3-yl]piperidin-4-yl]piperidin-4-ol?
1-[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]pyridazin-3-yl]piperidin-4-yl]piperidin-4-ol has a molecular weight of 513.65 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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]pyridazin-3-yl]piperidin-4-yl]piperidin-4-ol is sourced from PubChem (CID 58299891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).