(2S)-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]pyridazin-3-yl]piperidin-4-yl]amino]propan-1-ol

C26H33N9O — CID 58299752

IUPAC(2S)-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]pyridazin-3-yl]piperidin-4-yl]amino]propan-1-ol
SMILESC[C@@H](CO)NC1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CC1
InChIInChI=1S/C26H33N9O/c1-17(16-36)29-18-9-12-34(13-10-18)24-7-6-23(32-33-24)30-26-28-14-21-20-8-11-27-15-22(20)35(25(21)31-26)19-4-2-3-5-19/h6-8,11,14-15,17-19,29,36H,2-5,9-10,12-13,16H2,1H3,(H,28,30,31,32)/t17-/m0/s1
InChIKeyNRMCNHRZOLZAMB-KRWDZBQOSA-N
MW487.61 g/mol
LogP3.57
Rot. Bonds7

About (2S)-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]pyridazin-3-yl]piperidin-4-yl]amino]propan-1-ol

(2S)-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]pyridazin-3-yl]piperidin-4-yl]amino]propan-1-ol (PubChem CID 58299752) has the molecular formula C26H33N9O and a molecular weight of 487.61 g/mol. Its IUPAC name is (2S)-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]pyridazin-3-yl]piperidin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name(2S)-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]pyridazin-3-yl]piperidin-4-yl]amino]propan-1-ol
PubChem CID58299752
Molecular FormulaC26H33N9O
Molecular Weight487.61 g/mol
Exact Mass487.28
IUPAC Name(2S)-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]pyridazin-3-yl]piperidin-4-yl]amino]propan-1-ol
SMILESC[C@@H](CO)NC1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CC1
InChIInChI=1S/C26H33N9O/c1-17(16-36)29-18-9-12-34(13-10-18)24-7-6-23(32-33-24)30-26-28-14-21-20-8-11-27-15-22(20)35(25(21)31-26)19-4-2-3-5-19/h6-8,11,14-15,17-19,29,36H,2-5,9-10,12-13,16H2,1H3,(H,28,30,31,32)/t17-/m0/s1
InChIKeyNRMCNHRZOLZAMB-KRWDZBQOSA-N
XLogP3.57
TPSA116.91 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2S)-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]pyridazin-3-yl]piperidin-4-yl]amino]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-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]pyridazin-3-yl]piperidin-4-yl]amino]propan-1-ol?
The IUPAC name of (2S)-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]pyridazin-3-yl]piperidin-4-yl]amino]propan-1-ol (CID 58299752) is (2S)-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]pyridazin-3-yl]piperidin-4-yl]amino]propan-1-ol.
What is the SMILES notation for (2S)-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]pyridazin-3-yl]piperidin-4-yl]amino]propan-1-ol?
The canonical SMILES for (2S)-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]pyridazin-3-yl]piperidin-4-yl]amino]propan-1-ol is C[C@@H](CO)NC1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CC1.
What is the InChIKey of (2S)-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]pyridazin-3-yl]piperidin-4-yl]amino]propan-1-ol?
The InChIKey is NRMCNHRZOLZAMB-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H33N9O/c1-17(16-36)29-18-9-12-34(13-10-18)24-7-6-23(32-33-24)30-26-28-14-21-20-8-11-27-15-22(20)35(25(21)31-26)19-4-2-3-5-19/h6-8,11,14-15,17-19,29,36H,2-5,9-10,12-13,16H2,1H3,(H,28,30,31,32)/t17-/m0/s1.
What are the key properties of (2S)-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]pyridazin-3-yl]piperidin-4-yl]amino]propan-1-ol?
(2S)-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]pyridazin-3-yl]piperidin-4-yl]amino]propan-1-ol has a molecular weight of 487.61 g/mol, XLogP of 3.57, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-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]pyridazin-3-yl]piperidin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 58299752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).