(2R)-1-[methyl-[1-[6-[[8-(4-methylcyclohexyl)-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-2-ol

C29H39N9O — CID 90654467

IUPAC(2R)-1-[methyl-[1-[6-[[8-(4-methylcyclohexyl)-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-2-ol
SMILESCC1CCC(n2c3cnccc3c3cnc(Nc4ccc(N5CCC(N(C)C[C@@H](C)O)CC5)nn4)nc32)CC1
InChIInChI=1S/C29H39N9O/c1-19-4-6-22(7-5-19)38-25-17-30-13-10-23(25)24-16-31-29(33-28(24)38)32-26-8-9-27(35-34-26)37-14-11-21(12-15-37)36(3)18-20(2)39/h8-10,13,16-17,19-22,39H,4-7,11-12,14-15,18H2,1-3H3,(H,31,32,33,34)/t19?,20-,22?/m1/s1
InChIKeyCQMZJAORBQTGTR-SNCIUUNGSA-N
MW529.69 g/mol
LogP4.55
Rot. Bonds7

About (2R)-1-[methyl-[1-[6-[[8-(4-methylcyclohexyl)-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-2-ol

(2R)-1-[methyl-[1-[6-[[8-(4-methylcyclohexyl)-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-2-ol (PubChem CID 90654467) has the molecular formula C29H39N9O and a molecular weight of 529.69 g/mol. Its IUPAC name is (2R)-1-[methyl-[1-[6-[[8-(4-methylcyclohexyl)-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-2-ol.

Molecular Properties

Compound Name(2R)-1-[methyl-[1-[6-[[8-(4-methylcyclohexyl)-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-2-ol
PubChem CID90654467
Molecular FormulaC29H39N9O
Molecular Weight529.69 g/mol
Exact Mass529.33
IUPAC Name(2R)-1-[methyl-[1-[6-[[8-(4-methylcyclohexyl)-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-2-ol
SMILESCC1CCC(n2c3cnccc3c3cnc(Nc4ccc(N5CCC(N(C)C[C@@H](C)O)CC5)nn4)nc32)CC1
InChIInChI=1S/C29H39N9O/c1-19-4-6-22(7-5-19)38-25-17-30-13-10-23(25)24-16-31-29(33-28(24)38)32-26-8-9-27(35-34-26)37-14-11-21(12-15-37)36(3)18-20(2)39/h8-10,13,16-17,19-22,39H,4-7,11-12,14-15,18H2,1-3H3,(H,31,32,33,34)/t19?,20-,22?/m1/s1
InChIKeyCQMZJAORBQTGTR-SNCIUUNGSA-N
XLogP4.55
TPSA108.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.69
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2R)-1-[methyl-[1-[6-[[8-(4-methylcyclohexyl)-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-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[methyl-[1-[6-[[8-(4-methylcyclohexyl)-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-2-ol?
The IUPAC name of (2R)-1-[methyl-[1-[6-[[8-(4-methylcyclohexyl)-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-2-ol (CID 90654467) is (2R)-1-[methyl-[1-[6-[[8-(4-methylcyclohexyl)-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-2-ol.
What is the SMILES notation for (2R)-1-[methyl-[1-[6-[[8-(4-methylcyclohexyl)-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-2-ol?
The canonical SMILES for (2R)-1-[methyl-[1-[6-[[8-(4-methylcyclohexyl)-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-2-ol is CC1CCC(n2c3cnccc3c3cnc(Nc4ccc(N5CCC(N(C)C[C@@H](C)O)CC5)nn4)nc32)CC1.
What is the InChIKey of (2R)-1-[methyl-[1-[6-[[8-(4-methylcyclohexyl)-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-2-ol?
The InChIKey is CQMZJAORBQTGTR-SNCIUUNGSA-N. The full InChI is InChI=1S/C29H39N9O/c1-19-4-6-22(7-5-19)38-25-17-30-13-10-23(25)24-16-31-29(33-28(24)38)32-26-8-9-27(35-34-26)37-14-11-21(12-15-37)36(3)18-20(2)39/h8-10,13,16-17,19-22,39H,4-7,11-12,14-15,18H2,1-3H3,(H,31,32,33,34)/t19?,20-,22?/m1/s1.
What are the key properties of (2R)-1-[methyl-[1-[6-[[8-(4-methylcyclohexyl)-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-2-ol?
(2R)-1-[methyl-[1-[6-[[8-(4-methylcyclohexyl)-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-2-ol has a molecular weight of 529.69 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[methyl-[1-[6-[[8-(4-methylcyclohexyl)-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-2-ol is sourced from PubChem (CID 90654467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).