[4-(4-aminophenyl)-1-phenyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-5-yl] N-benzylcarbamate

C30H32N4O2 — CID 122495789

IUPAC[4-(4-aminophenyl)-1-phenyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-5-yl] N-benzylcarbamate
SMILESNc1ccc(C2=NN=C(c3ccccc3)C3CCCCCC(OC(=O)NCc4ccccc4)C23)cc1
InChIInChI=1S/C30H32N4O2/c31-24-18-16-23(17-19-24)29-27-25(28(33-34-29)22-12-6-2-7-13-22)14-8-3-9-15-26(27)36-30(35)32-20-21-10-4-1-5-11-21/h1-2,4-7,10-13,16-19,25-27H,3,8-9,14-15,20,31H2,(H,32,35)
InChIKeyCBDUFWLOBMXNTF-UHFFFAOYSA-N
MW480.61 g/mol
LogP5.97
Rot. Bonds5

About [4-(4-aminophenyl)-1-phenyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-5-yl] N-benzylcarbamate

[4-(4-aminophenyl)-1-phenyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-5-yl] N-benzylcarbamate (PubChem CID 122495789) has the molecular formula C30H32N4O2 and a molecular weight of 480.61 g/mol. Its IUPAC name is [4-(4-aminophenyl)-1-phenyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-5-yl] N-benzylcarbamate.

Molecular Properties

Compound Name[4-(4-aminophenyl)-1-phenyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-5-yl] N-benzylcarbamate
PubChem CID122495789
Molecular FormulaC30H32N4O2
Molecular Weight480.61 g/mol
Exact Mass480.25
IUPAC Name[4-(4-aminophenyl)-1-phenyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-5-yl] N-benzylcarbamate
SMILESNc1ccc(C2=NN=C(c3ccccc3)C3CCCCCC(OC(=O)NCc4ccccc4)C23)cc1
InChIInChI=1S/C30H32N4O2/c31-24-18-16-23(17-19-24)29-27-25(28(33-34-29)22-12-6-2-7-13-22)14-8-3-9-15-26(27)36-30(35)32-20-21-10-4-1-5-11-21/h1-2,4-7,10-13,16-19,25-27H,3,8-9,14-15,20,31H2,(H,32,35)
InChIKeyCBDUFWLOBMXNTF-UHFFFAOYSA-N
XLogP5.97
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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(2-aminocyclohexyl) N-benzylcarbamate
CID 107654721
[2-(methylamino)cyclohexyl] N-benzylcarbamate
CID 107654729
[4-(3-aminophenyl)-1-phenyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-5-yl] N-benzylcarbamate;[(2E)-cyclooct-2-en-1-yl] N-benzylcarbamate;3-(1-phenyl-3,4,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)aniline;3-(1-phenyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)aniline;3-(6-phenyl-1,2,4,5-tetrazin-3-yl)aniline
CID 157453028
[(1S,2S)-2-(2,5-dioxopyrrol-1-yl)cyclopentyl] N-benzylcarbamate
CID 66880105
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CID 45487248
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzylcarbamate
CID 144638928
[(3S,4S)-3-(hydroxymethyl)oxan-4-yl] N-benzylcarbamate
CID 70818689
[(1R,2S)-2-phenylcyclohexyl] N-[[(1R,2S)-2-phenylcyclohexyl]oxycarbonylamino]carbamate
CID 134883244
[(2R)-8-oxo-7-azatricyclo[7.2.1.02,7]dodecan-11-yl] N-benzylcarbamate
CID 53301160
(4-phenylphenyl) N-benzylcarbamate
CID 25174478
[6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methylbenzoate
CID 75116761

Frequently Asked Questions

What is the IUPAC name of [4-(4-aminophenyl)-1-phenyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-5-yl] N-benzylcarbamate?
The IUPAC name of [4-(4-aminophenyl)-1-phenyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-5-yl] N-benzylcarbamate (CID 122495789) is [4-(4-aminophenyl)-1-phenyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-5-yl] N-benzylcarbamate.
What is the SMILES notation for [4-(4-aminophenyl)-1-phenyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-5-yl] N-benzylcarbamate?
The canonical SMILES for [4-(4-aminophenyl)-1-phenyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-5-yl] N-benzylcarbamate is Nc1ccc(C2=NN=C(c3ccccc3)C3CCCCCC(OC(=O)NCc4ccccc4)C23)cc1.
What is the InChIKey of [4-(4-aminophenyl)-1-phenyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-5-yl] N-benzylcarbamate?
The InChIKey is CBDUFWLOBMXNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O2/c31-24-18-16-23(17-19-24)29-27-25(28(33-34-29)22-12-6-2-7-13-22)14-8-3-9-15-26(27)36-30(35)32-20-21-10-4-1-5-11-21/h1-2,4-7,10-13,16-19,25-27H,3,8-9,14-15,20,31H2,(H,32,35).
What are the key properties of [4-(4-aminophenyl)-1-phenyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-5-yl] N-benzylcarbamate?
[4-(4-aminophenyl)-1-phenyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-5-yl] N-benzylcarbamate has a molecular weight of 480.61 g/mol, XLogP of 5.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-aminophenyl)-1-phenyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-5-yl] N-benzylcarbamate is sourced from PubChem (CID 122495789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).