tert-butyl (2R)-4-[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]-2-methylpiperazine-1-carboxylate

C28H35N9O2 — CID 58299948

IUPACtert-butyl (2R)-4-[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]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H35N9O2/c1-18-17-35(13-14-36(18)27(38)39-28(2,3)4)24-10-9-23(33-34-24)31-26-30-15-21-20-11-12-29-16-22(20)37(25(21)32-26)19-7-5-6-8-19/h9-12,15-16,18-19H,5-8,13-14,17H2,1-4H3,(H,30,31,32,33)/t18-/m1/s1
InChIKeyPNEFEFVIOBUHFC-GOSISDBHSA-N
MW529.65 g/mol
LogP5.07
Rot. Bonds4

About tert-butyl (2R)-4-[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]-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-[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]-2-methylpiperazine-1-carboxylate (PubChem CID 58299948) has the molecular formula C28H35N9O2 and a molecular weight of 529.65 g/mol. Its IUPAC name is tert-butyl (2R)-4-[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]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[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]-2-methylpiperazine-1-carboxylate
PubChem CID58299948
Molecular FormulaC28H35N9O2
Molecular Weight529.65 g/mol
Exact Mass529.29
IUPAC Nametert-butyl (2R)-4-[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]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H35N9O2/c1-18-17-35(13-14-36(18)27(38)39-28(2,3)4)24-10-9-23(33-34-24)31-26-30-15-21-20-11-12-29-16-22(20)37(25(21)32-26)19-7-5-6-8-19/h9-12,15-16,18-19H,5-8,13-14,17H2,1-4H3,(H,30,31,32,33)/t18-/m1/s1
InChIKeyPNEFEFVIOBUHFC-GOSISDBHSA-N
XLogP5.07
TPSA114.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.65
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (2R)-4-[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]-2-methylpiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[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]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[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]-2-methylpiperazine-1-carboxylate (CID 58299948) is tert-butyl (2R)-4-[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]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[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]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[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]-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-[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]-2-methylpiperazine-1-carboxylate?
The InChIKey is PNEFEFVIOBUHFC-GOSISDBHSA-N. The full InChI is InChI=1S/C28H35N9O2/c1-18-17-35(13-14-36(18)27(38)39-28(2,3)4)24-10-9-23(33-34-24)31-26-30-15-21-20-11-12-29-16-22(20)37(25(21)32-26)19-7-5-6-8-19/h9-12,15-16,18-19H,5-8,13-14,17H2,1-4H3,(H,30,31,32,33)/t18-/m1/s1.
What are the key properties of tert-butyl (2R)-4-[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]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-[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]-2-methylpiperazine-1-carboxylate has a molecular weight of 529.65 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[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]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 58299948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).