tert-butyl N-[[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]methyl]carbamate

C29H37N9O2 — CID 58299873

IUPACtert-butyl N-[[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]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CC1
InChIInChI=1S/C29H37N9O2/c1-29(2,3)40-28(39)32-16-19-11-14-37(15-12-19)25-9-8-24(35-36-25)33-27-31-17-22-21-10-13-30-18-23(21)38(26(22)34-27)20-6-4-5-7-20/h8-10,13,17-20H,4-7,11-12,14-16H2,1-3H3,(H,32,39)(H,31,33,34,35)
InChIKeySHZQHUOCKCAYQP-UHFFFAOYSA-N
MW543.68 g/mol
LogP5.37
Rot. Bonds6

About tert-butyl N-[[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]methyl]carbamate

tert-butyl N-[[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]methyl]carbamate (PubChem CID 58299873) has the molecular formula C29H37N9O2 and a molecular weight of 543.68 g/mol. Its IUPAC name is tert-butyl N-[[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]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[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]methyl]carbamate
PubChem CID58299873
Molecular FormulaC29H37N9O2
Molecular Weight543.68 g/mol
Exact Mass543.31
IUPAC Nametert-butyl N-[[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]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CC1
InChIInChI=1S/C29H37N9O2/c1-29(2,3)40-28(39)32-16-19-11-14-37(15-12-19)25-9-8-24(35-36-25)33-27-31-17-22-21-10-13-30-18-23(21)38(26(22)34-27)20-6-4-5-7-20/h8-10,13,17-20H,4-7,11-12,14-16H2,1-3H3,(H,32,39)(H,31,33,34,35)
InChIKeySHZQHUOCKCAYQP-UHFFFAOYSA-N
XLogP5.37
TPSA122.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.68
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[[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]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[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]methyl]carbamate?
The IUPAC name of tert-butyl N-[[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]methyl]carbamate (CID 58299873) is tert-butyl N-[[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]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[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]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[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]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CC1.
What is the InChIKey of tert-butyl N-[[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]methyl]carbamate?
The InChIKey is SHZQHUOCKCAYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N9O2/c1-29(2,3)40-28(39)32-16-19-11-14-37(15-12-19)25-9-8-24(35-36-25)33-27-31-17-22-21-10-13-30-18-23(21)38(26(22)34-27)20-6-4-5-7-20/h8-10,13,17-20H,4-7,11-12,14-16H2,1-3H3,(H,32,39)(H,31,33,34,35).
What are the key properties of tert-butyl N-[[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]methyl]carbamate?
tert-butyl N-[[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]methyl]carbamate has a molecular weight of 543.68 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[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]methyl]carbamate is sourced from PubChem (CID 58299873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).