tert-butyl N-[(1S,5R)-3-[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]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate

C28H33N9O2 — CID 58299633

IUPACtert-butyl N-[(1S,5R)-3-[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]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1[C@H]2CN(c3ccc(Nc4ncc5c6ccncc6n(C6CCCC6)c5n4)nn3)C[C@@H]12
InChIInChI=1S/C28H33N9O2/c1-28(2,3)39-27(38)32-24-19-14-36(15-20(19)24)23-9-8-22(34-35-23)31-26-30-12-18-17-10-11-29-13-21(17)37(25(18)33-26)16-6-4-5-7-16/h8-13,16,19-20,24H,4-7,14-15H2,1-3H3,(H,32,38)(H,30,31,33,34)/t19-,20+,24?
InChIKeyJBUVNQZAWUFTFV-VXMMSVGHSA-N
MW527.63 g/mol
LogP4.59
Rot. Bonds5

About tert-butyl N-[(1S,5R)-3-[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]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate

tert-butyl N-[(1S,5R)-3-[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]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate (PubChem CID 58299633) has the molecular formula C28H33N9O2 and a molecular weight of 527.63 g/mol. Its IUPAC name is tert-butyl N-[(1S,5R)-3-[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]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,5R)-3-[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]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
PubChem CID58299633
Molecular FormulaC28H33N9O2
Molecular Weight527.63 g/mol
Exact Mass527.28
IUPAC Nametert-butyl N-[(1S,5R)-3-[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]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1[C@H]2CN(c3ccc(Nc4ncc5c6ccncc6n(C6CCCC6)c5n4)nn3)C[C@@H]12
InChIInChI=1S/C28H33N9O2/c1-28(2,3)39-27(38)32-24-19-14-36(15-20(19)24)23-9-8-22(34-35-23)31-26-30-12-18-17-10-11-29-13-21(17)37(25(18)33-26)16-6-4-5-7-16/h8-13,16,19-20,24H,4-7,14-15H2,1-3H3,(H,32,38)(H,30,31,33,34)/t19-,20+,24?
InChIKeyJBUVNQZAWUFTFV-VXMMSVGHSA-N
XLogP4.59
TPSA122.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.63
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[(1S,5R)-3-[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]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,5R)-3-[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]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,5R)-3-[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]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate (CID 58299633) is tert-butyl N-[(1S,5R)-3-[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]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,5R)-3-[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]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,5R)-3-[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]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate is CC(C)(C)OC(=O)NC1[C@H]2CN(c3ccc(Nc4ncc5c6ccncc6n(C6CCCC6)c5n4)nn3)C[C@@H]12.
What is the InChIKey of tert-butyl N-[(1S,5R)-3-[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]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?
The InChIKey is JBUVNQZAWUFTFV-VXMMSVGHSA-N. The full InChI is InChI=1S/C28H33N9O2/c1-28(2,3)39-27(38)32-24-19-14-36(15-20(19)24)23-9-8-22(34-35-23)31-26-30-12-18-17-10-11-29-13-21(17)37(25(18)33-26)16-6-4-5-7-16/h8-13,16,19-20,24H,4-7,14-15H2,1-3H3,(H,32,38)(H,30,31,33,34)/t19-,20+,24?.
What are the key properties of tert-butyl N-[(1S,5R)-3-[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]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?
tert-butyl N-[(1S,5R)-3-[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]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate has a molecular weight of 527.63 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,5R)-3-[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]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate is sourced from PubChem (CID 58299633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).