N-[6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]pyridazin-3-yl]-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

C28H38N8OSi — CID 58300000

IUPACN-[6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]pyridazin-3-yl]-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)C1
InChIInChI=1S/C28H38N8OSi/c1-28(2,3)38(4,5)37-20-13-15-35(18-20)25-11-10-24(33-34-25)31-27-30-16-22-21-12-14-29-17-23(21)36(26(22)32-27)19-8-6-7-9-19/h10-12,14,16-17,19-20H,6-9,13,15,18H2,1-5H3,(H,30,31,32,33)/t20-/m1/s1
InChIKeyZRKWGJDUKKWCCN-HXUWFJFHSA-N
MW530.75 g/mol
LogP6.23
Rot. Bonds6

About N-[6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]pyridazin-3-yl]-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

N-[6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]pyridazin-3-yl]-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (PubChem CID 58300000) has the molecular formula C28H38N8OSi and a molecular weight of 530.75 g/mol. Its IUPAC name is N-[6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]pyridazin-3-yl]-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.

Molecular Properties

Compound NameN-[6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]pyridazin-3-yl]-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
PubChem CID58300000
Molecular FormulaC28H38N8OSi
Molecular Weight530.75 g/mol
Exact Mass530.29
IUPAC NameN-[6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]pyridazin-3-yl]-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)C1
InChIInChI=1S/C28H38N8OSi/c1-28(2,3)38(4,5)37-20-13-15-35(18-20)25-11-10-24(33-34-25)31-27-30-16-22-21-12-14-29-17-23(21)36(26(22)32-27)19-8-6-7-9-19/h10-12,14,16-17,19-20H,6-9,13,15,18H2,1-5H3,(H,30,31,32,33)/t20-/m1/s1
InChIKeyZRKWGJDUKKWCCN-HXUWFJFHSA-N
XLogP6.23
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.75
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-[6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]pyridazin-3-yl]-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]pyridazin-3-yl]-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The IUPAC name of N-[6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]pyridazin-3-yl]-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (CID 58300000) is N-[6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]pyridazin-3-yl]-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.
What is the SMILES notation for N-[6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]pyridazin-3-yl]-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The canonical SMILES for N-[6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]pyridazin-3-yl]-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is CC(C)(C)[Si](C)(C)O[C@@H]1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)C1.
What is the InChIKey of N-[6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]pyridazin-3-yl]-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The InChIKey is ZRKWGJDUKKWCCN-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H38N8OSi/c1-28(2,3)38(4,5)37-20-13-15-35(18-20)25-11-10-24(33-34-25)31-27-30-16-22-21-12-14-29-17-23(21)36(26(22)32-27)19-8-6-7-9-19/h10-12,14,16-17,19-20H,6-9,13,15,18H2,1-5H3,(H,30,31,32,33)/t20-/m1/s1.
What are the key properties of N-[6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]pyridazin-3-yl]-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
N-[6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]pyridazin-3-yl]-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine has a molecular weight of 530.75 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]pyridazin-3-yl]-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is sourced from PubChem (CID 58300000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).